data_A1D5V
# 
_chem_comp.id                                    A1D5V 
_chem_comp.name                                  "(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-19-azanyl-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H59 N O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Fumonisin b1; Macrofusine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-01 
_chem_comp.pdbx_modified_date                    2024-11-22 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        721.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D5V 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8Y2M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1D5V CAQ C1  C 0 1 N N S N N N 121.506 99.368  156.589 2.071   -0.559 0.411  CAQ A1D5V 1   
A1D5V CAR C2  C 0 1 N N R N N N 120.984 98.537  157.805 3.453   -0.315 -0.197 CAR A1D5V 2   
A1D5V CAS C3  C 0 1 N N S N N N 123.746 100.352 155.602 0.423   0.253  2.105  CAS A1D5V 3   
A1D5V CAT C4  C 0 1 N N N N N N 123.029 99.177  156.319 1.859   0.389  1.592  CAT A1D5V 4   
A1D5V CAU C5  C 0 1 N N R N N N 120.311 97.192  157.426 3.666   -1.264 -1.378 CAU A1D5V 5   
A1D5V CAV C6  C 0 1 N N N N N N 123.671 100.472 154.063 -0.548  0.789  1.051  CAV A1D5V 6   
A1D5V CAW C7  C 0 1 N N N N N N 118.815 97.363  157.167 3.827   -2.695 -0.860 CAW A1D5V 7   
A1D5V CAX C8  C 0 1 N N R N N N 123.889 101.987 153.685 -1.986  0.539  1.509  CAX A1D5V 8   
A1D5V CAY C9  C 0 1 N N N N N N 125.165 100.536 156.103 0.265   1.053  3.399  CAY A1D5V 9   
A1D5V CAZ C10 C 0 1 N N N N N N 123.033 102.612 152.665 -2.956  1.186  0.517  CAZ A1D5V 10  
A1D5V CBA C11 C 0 1 N N N N N N 120.964 96.505  156.233 2.457   -1.194 -2.313 CBA A1D5V 11  
A1D5V CBB C12 C 0 1 N N N N N N 118.099 96.250  157.932 5.108   -2.795 -0.029 CBB A1D5V 12  
A1D5V CBC C13 C 0 1 N N N N N N 123.414 104.095 152.353 -4.387  1.044  1.039  CBC A1D5V 13  
A1D5V CBD C14 C 0 1 N N N N N N 123.727 104.056 150.721 -5.358  1.690  0.047  CBD A1D5V 14  
A1D5V CBE C15 C 0 1 N N N N N N 117.302 95.369  156.975 5.284   -4.233 0.465  CBE A1D5V 15  
A1D5V CBF C16 C 0 1 N N N N N N 123.612 105.265 149.654 -6.789  1.548  0.569  CBF A1D5V 16  
A1D5V CBG C17 C 0 1 N N R N N N 122.240 106.028 149.513 -7.759  2.194  -0.422 CBG A1D5V 17  
A1D5V CBH C18 C 0 1 N N N N N N 121.507 101.529 157.743 1.042   -2.706 0.300  CBH A1D5V 18  
A1D5V CBI C19 C 0 1 N N N N N N 121.585 97.948  160.043 4.741   1.657  -0.560 CBI A1D5V 19  
A1D5V CBJ C20 C 0 1 N N N N N N 122.017 106.721 148.125 -9.175  2.164  0.156  CBJ A1D5V 20  
A1D5V CBK C21 C 0 1 N N N N N N 121.478 103.009 157.605 0.972   -4.174 0.630  CBK A1D5V 21  
A1D5V CBL C22 C 0 1 N N N N N N 121.647 98.974  161.087 4.941   3.041  -1.123 CBL A1D5V 22  
A1D5V CBM C23 C 0 1 N N S N N N 121.870 108.311 148.012 -10.124 2.919  -0.777 CBM A1D5V 23  
A1D5V CBN C24 C 0 1 N N N N N N 117.339 93.929  157.486 6.496   -4.307 1.395  CBN A1D5V 24  
A1D5V CBO C25 C 0 1 N N R N N N 121.576 103.677 158.972 -0.067  -4.850 -0.267 CBO A1D5V 25  
A1D5V CBP C26 C 0 1 N N R N N N 122.969 99.112  161.744 6.334   3.548  -0.746 CBP A1D5V 26  
A1D5V CBQ C27 C 0 1 N N S N N N 120.476 109.036 147.596 -11.559 2.783  -0.264 CBQ A1D5V 27  
A1D5V CBR C28 C 0 1 N N N N N N 121.746 105.181 158.770 -0.050  -6.360 -0.020 CBR A1D5V 28  
A1D5V CBS C29 C 0 1 N N N N N N 123.605 97.727  161.717 6.610   4.867  -1.472 CBS A1D5V 29  
A1D5V CBT C30 C 0 1 N N N N N N 119.298 108.795 148.545 -12.507 3.539  -1.197 CBT A1D5V 30  
A1D5V CBU C31 C 0 1 N N N N N N 120.296 103.420 159.771 -1.435  -4.305 0.051  CBU A1D5V 31  
A1D5V CBV C32 C 0 1 N N N N N N 123.892 100.091 161.026 6.403   3.771  0.743  CBV A1D5V 32  
A1D5V CBW C33 C 0 1 N N N N N N 122.862 105.673 159.589 -0.984  -7.038 -0.988 CBW A1D5V 33  
A1D5V CBX C34 C 0 1 N N N N N N 124.030 97.322  163.132 8.026   5.304  -1.199 CBX A1D5V 34  
A1D5V NAP N1  N 0 1 N N N N N N 120.154 108.572 146.240 -11.651 3.347  1.089  NAP A1D5V 35  
A1D5V OAA O1  O 0 1 N N N N N N 121.135 100.757 156.760 1.980   -1.933 0.870  OAA A1D5V 36  
A1D5V OAB O2  O 0 1 N N N N N N 122.026 98.297  158.774 3.544   1.059  -0.658 OAB A1D5V 37  
A1D5V OAC O3  O 0 1 N N N N N N 123.360 102.813 154.626 -2.230  -0.867 1.566  OAC A1D5V 38  
A1D5V OAD O4  O 0 1 N N N N N N 122.093 106.947 150.546 -7.732  1.472  -1.655 OAD A1D5V 39  
A1D5V OAE O5  O 0 1 N N N N N N 121.933 101.046 158.718 0.254   -2.224 -0.479 OAE A1D5V 40  
A1D5V OAF O6  O 0 1 N N N N N N 120.993 96.921  160.319 5.660   1.086  -0.021 OAF A1D5V 41  
A1D5V OAG O7  O 0 1 N N N N N N 122.476 108.855 149.158 -9.759  4.301  -0.810 OAG A1D5V 42  
A1D5V OAH O8  O 0 1 N N N N N N 120.026 102.225 159.929 -2.509  -4.755 -0.617 OAH A1D5V 43  
A1D5V OAI O9  O 0 1 N N N N N N 124.070 101.228 161.453 7.538   4.218  1.303  OAI A1D5V 44  
A1D5V OAJ O10 O 0 1 N N N N N N 119.435 104.333 159.787 -1.566  -3.462 0.907  OAJ A1D5V 45  
A1D5V OAK O11 O 0 1 N N N N N N 123.796 99.783  159.858 5.436   3.546  1.432  OAK A1D5V 46  
A1D5V OAL O12 O 0 1 N N N N N N 123.559 106.512 159.024 -1.600  -6.382 -1.793 OAL A1D5V 47  
A1D5V OAM O13 O 0 1 N N N N N N 123.321 96.485  163.734 8.493   6.442  -1.737 OAM A1D5V 48  
A1D5V OAN O14 O 0 1 N N N N N N 123.061 105.154 160.707 -1.131  -8.372 -0.956 OAN A1D5V 49  
A1D5V OAO O15 O 0 1 N N N N N N 125.026 97.884  163.592 8.742   4.630  -0.496 OAO A1D5V 50  
A1D5V H1  H1  H 0 1 N N N N N N 120.981 98.986  155.701 1.305   -0.377 -0.343 H1  A1D5V 51  
A1D5V H2  H2  H 0 1 N N N N N N 120.209 99.149  158.289 4.219   -0.496 0.557  H2  A1D5V 52  
A1D5V H3  H3  H 0 1 N N N N N N 123.215 101.245 155.963 0.205   -0.798 2.298  H3  A1D5V 53  
A1D5V H4  H4  H 0 1 N N N N N N 123.150 98.279  155.696 2.555   0.135  2.391  H4  A1D5V 54  
A1D5V H5  H5  H 0 1 N N N N N N 123.526 99.021  157.288 2.033   1.416  1.271  H5  A1D5V 55  
A1D5V H6  H6  H 0 1 N N N N N N 120.419 96.522  158.291 4.564   -0.972 -1.922 H6  A1D5V 56  
A1D5V H7  H7  H 0 1 N N N N N N 122.685 100.137 153.709 -0.388  1.860  0.922  H7  A1D5V 57  
A1D5V H8  H8  H 0 1 N N N N N N 124.456 99.855  153.601 -0.374  0.279  0.104  H8  A1D5V 58  
A1D5V H9  H9  H 0 1 N N N N N N 118.479 98.346  157.528 2.970   -2.955 -0.239 H9  A1D5V 59  
A1D5V H10 H10 H 0 1 N N N N N N 118.606 97.277  156.091 3.887   -3.382 -1.704 H10 A1D5V 60  
A1D5V H11 H11 H 0 1 N N N N N N 124.955 102.176 153.488 -2.134  0.974  2.497  H11 A1D5V 61  
A1D5V H12 H12 H 0 1 N N N N N N 125.182 100.445 157.199 -0.727  0.880  3.815  H12 A1D5V 62  
A1D5V H13 H13 H 0 1 N N N N N N 125.813 99.765  155.661 1.021   0.736  4.117  H13 A1D5V 63  
A1D5V H14 H14 H 0 1 N N N N N N 125.530 101.532 155.812 0.390   2.115  3.187  H14 A1D5V 64  
A1D5V H15 H15 H 0 1 N N N N N N 121.993 102.588 153.021 -2.712  2.242  0.407  H15 A1D5V 65  
A1D5V H16 H16 H 0 1 N N N N N N 123.116 102.029 151.736 -2.871  0.690  -0.450 H16 A1D5V 66  
A1D5V H17 H17 H 0 1 N N N N N N 122.041 96.384  156.423 2.361   -0.182 -2.707 H17 A1D5V 67  
A1D5V H18 H18 H 0 1 N N N N N N 120.505 95.517  156.083 2.595   -1.893 -3.138 H18 A1D5V 68  
A1D5V H19 H19 H 0 1 N N N N N N 120.818 97.118  155.332 1.555   -1.456 -1.761 H19 A1D5V 69  
A1D5V H20 H20 H 0 1 N N N N N N 117.414 96.699  158.666 5.963   -2.514 -0.643 H20 A1D5V 70  
A1D5V H21 H21 H 0 1 N N N N N N 118.845 95.633  158.455 5.039   -2.123 0.827  H21 A1D5V 71  
A1D5V H22 H22 H 0 1 N N N N N N 124.304 104.404 152.920 -4.631  -0.013 1.149  H22 A1D5V 72  
A1D5V H23 H23 H 0 1 N N N N N N 122.580 104.775 152.581 -4.473  1.539  2.006  H23 A1D5V 73  
A1D5V H24 H24 H 0 1 N N N N N N 123.060 103.275 150.329 -5.114  2.747  -0.063 H24 A1D5V 74  
A1D5V H25 H25 H 0 1 N N N N N N 124.771 103.718 150.646 -5.272  1.194  -0.920 H25 A1D5V 75  
A1D5V H26 H26 H 0 1 N N N N N N 117.748 95.417  155.970 4.391   -4.543 1.006  H26 A1D5V 76  
A1D5V H27 H27 H 0 1 N N N N N N 116.260 95.719  156.931 5.440   -4.893 -0.389 H27 A1D5V 77  
A1D5V H28 H28 H 0 1 N N N N N N 123.852 104.847 148.665 -7.032  0.492  0.679  H28 A1D5V 78  
A1D5V H29 H29 H 0 1 N N N N N N 124.370 106.013 149.930 -6.874  2.044  1.536  H29 A1D5V 79  
A1D5V H30 H30 H 0 1 N N N N N N 121.452 105.266 149.609 -7.462  3.228  -0.601 H30 A1D5V 80  
A1D5V H31 H31 H 0 1 N N N N N N 121.096 106.291 147.705 -9.506  1.130  0.252  H31 A1D5V 81  
A1D5V H32 H32 H 0 1 N N N N N N 122.873 106.440 147.494 -9.177  2.638  1.138  H32 A1D5V 82  
A1D5V H33 H33 H 0 1 N N N N N N 122.327 103.331 156.984 1.948   -4.631 0.463  H33 A1D5V 83  
A1D5V H34 H34 H 0 1 N N N N N N 120.536 103.309 157.123 0.687   -4.299 1.674  H34 A1D5V 84  
A1D5V H35 H35 H 0 1 N N N N N N 121.388 99.941  160.632 4.847   3.009  -2.208 H35 A1D5V 85  
A1D5V H36 H36 H 0 1 N N N N N N 120.905 98.722  161.859 4.187   3.712  -0.712 H36 A1D5V 86  
A1D5V H37 H37 H 0 1 N N N N N N 122.543 108.569 147.181 -10.055 2.501  -1.781 H37 A1D5V 87  
A1D5V H38 H38 H 0 1 N N N N N N 116.767 93.283  156.804 7.402   -4.082 0.831  H38 A1D5V 88  
A1D5V H39 H39 H 0 1 N N N N N N 118.382 93.583  157.531 6.381   -3.583 2.201  H39 A1D5V 89  
A1D5V H40 H40 H 0 1 N N N N N N 116.895 93.885  158.491 6.570   -5.310 1.816  H40 A1D5V 90  
A1D5V H41 H41 H 0 1 N N N N N N 122.441 103.276 159.520 0.170   -4.650 -1.312 H41 A1D5V 91  
A1D5V H42 H42 H 0 1 N N N N N N 122.838 99.433  162.788 7.081   2.810  -1.038 H42 A1D5V 92  
A1D5V H43 H43 H 0 1 N N N N N N 120.673 110.118 147.565 -11.837 1.730  -0.238 H43 A1D5V 93  
A1D5V H44 H44 H 0 1 N N N N N N 121.954 105.385 157.709 0.962   -6.740 -0.163 H44 A1D5V 94  
A1D5V H45 H45 H 0 1 N N N N N N 120.821 105.696 159.068 -0.373  -6.565 1.001  H45 A1D5V 95  
A1D5V H46 H46 H 0 1 N N N N N N 122.876 96.998  161.332 6.473   4.727  -2.545 H46 A1D5V 96  
A1D5V H47 H47 H 0 1 N N N N N N 124.488 97.744  161.061 5.919   5.630  -1.114 H47 A1D5V 97  
A1D5V H48 H48 H 0 1 N N N N N N 119.560 109.149 149.553 -12.439 3.120  -2.201 H48 A1D5V 98  
A1D5V H49 H49 H 0 1 N N N N N N 118.416 109.343 148.182 -13.530 3.442  -0.832 H49 A1D5V 99  
A1D5V H50 H50 H 0 1 N N N N N N 119.071 107.719 148.582 -12.229 4.592  -1.223 H50 A1D5V 100 
A1D5V H51 H51 H 0 1 N N N N N N 119.299 108.993 145.937 -12.590 3.269  1.450  H51 A1D5V 101 
A1D5V H52 H52 H 0 1 N N N N N N 120.891 108.830 145.616 -10.987 2.908  1.710  H52 A1D5V 102 
A1D5V H54 H54 H 0 1 N N N N N N 123.756 102.628 155.469 -2.117  -1.321 0.719  H54 A1D5V 103 
A1D5V H55 H55 H 0 1 N N N N N N 122.231 106.512 151.379 -7.986  0.542  -1.571 H55 A1D5V 104 
A1D5V H56 H56 H 0 1 N N N N N N 123.282 108.387 149.343 -9.797  4.739  0.051  H56 A1D5V 105 
A1D5V H57 H57 H 0 1 N N N N N N 119.090 102.126 160.059 -3.366  -4.376 -0.378 H57 A1D5V 106 
A1D5V H58 H58 H 0 1 N N N N N N 124.122 101.836 160.725 7.534   4.345  2.261  H58 A1D5V 107 
A1D5V H59 H59 H 0 1 N N N N N N 123.668 96.345  164.607 9.408   6.681  -1.533 H59 A1D5V 108 
A1D5V H60 H60 H 0 1 N N N N N N 123.858 105.508 161.083 -1.742  -8.762 -1.597 H60 A1D5V 109 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1D5V NAP CBQ SING N N 1   
A1D5V CBQ CBM SING N N 2   
A1D5V CBQ CBT SING N N 3   
A1D5V CBM CBJ SING N N 4   
A1D5V CBM OAG SING N N 5   
A1D5V CBJ CBG SING N N 6   
A1D5V CBG CBF SING N N 7   
A1D5V CBG OAD SING N N 8   
A1D5V CBF CBD SING N N 9   
A1D5V CBD CBC SING N N 10  
A1D5V CBC CAZ SING N N 11  
A1D5V CAZ CAX SING N N 12  
A1D5V CAX CAV SING N N 13  
A1D5V CAX OAC SING N N 14  
A1D5V CAV CAS SING N N 15  
A1D5V CAS CAY SING N N 16  
A1D5V CAS CAT SING N N 17  
A1D5V CBA CAU SING N N 18  
A1D5V CAT CAQ SING N N 19  
A1D5V CAQ OAA SING N N 20  
A1D5V CAQ CAR SING N N 21  
A1D5V OAA CBH SING N N 22  
A1D5V CBE CBN SING N N 23  
A1D5V CBE CBB SING N N 24  
A1D5V CAW CAU SING N N 25  
A1D5V CAW CBB SING N N 26  
A1D5V CAU CAR SING N N 27  
A1D5V CBK CBH SING N N 28  
A1D5V CBK CBO SING N N 29  
A1D5V CBH OAE DOUB N N 30  
A1D5V CAR OAB SING N N 31  
A1D5V CBR CBO SING N N 32  
A1D5V CBR CBW SING N N 33  
A1D5V OAB CBI SING N N 34  
A1D5V CBO CBU SING N N 35  
A1D5V OAL CBW DOUB N N 36  
A1D5V CBW OAN SING N N 37  
A1D5V CBU OAJ DOUB N N 38  
A1D5V CBU OAH SING N N 39  
A1D5V OAK CBV DOUB N N 40  
A1D5V CBI OAF DOUB N N 41  
A1D5V CBI CBL SING N N 42  
A1D5V CBV OAI SING N N 43  
A1D5V CBV CBP SING N N 44  
A1D5V CBL CBP SING N N 45  
A1D5V CBS CBP SING N N 46  
A1D5V CBS CBX SING N N 47  
A1D5V CBX OAO DOUB N N 48  
A1D5V CBX OAM SING N N 49  
A1D5V CAQ H1  SING N N 50  
A1D5V CAR H2  SING N N 51  
A1D5V CAS H3  SING N N 52  
A1D5V CAT H4  SING N N 53  
A1D5V CAT H5  SING N N 54  
A1D5V CAU H6  SING N N 55  
A1D5V CAV H7  SING N N 56  
A1D5V CAV H8  SING N N 57  
A1D5V CAW H9  SING N N 58  
A1D5V CAW H10 SING N N 59  
A1D5V CAX H11 SING N N 60  
A1D5V CAY H12 SING N N 61  
A1D5V CAY H13 SING N N 62  
A1D5V CAY H14 SING N N 63  
A1D5V CAZ H15 SING N N 64  
A1D5V CAZ H16 SING N N 65  
A1D5V CBA H17 SING N N 66  
A1D5V CBA H18 SING N N 67  
A1D5V CBA H19 SING N N 68  
A1D5V CBB H20 SING N N 69  
A1D5V CBB H21 SING N N 70  
A1D5V CBC H22 SING N N 71  
A1D5V CBC H23 SING N N 72  
A1D5V CBD H24 SING N N 73  
A1D5V CBD H25 SING N N 74  
A1D5V CBE H26 SING N N 75  
A1D5V CBE H27 SING N N 76  
A1D5V CBF H28 SING N N 77  
A1D5V CBF H29 SING N N 78  
A1D5V CBG H30 SING N N 79  
A1D5V CBJ H31 SING N N 80  
A1D5V CBJ H32 SING N N 81  
A1D5V CBK H33 SING N N 82  
A1D5V CBK H34 SING N N 83  
A1D5V CBL H35 SING N N 84  
A1D5V CBL H36 SING N N 85  
A1D5V CBM H37 SING N N 86  
A1D5V CBN H38 SING N N 87  
A1D5V CBN H39 SING N N 88  
A1D5V CBN H40 SING N N 89  
A1D5V CBO H41 SING N N 90  
A1D5V CBP H42 SING N N 91  
A1D5V CBQ H43 SING N N 92  
A1D5V CBR H44 SING N N 93  
A1D5V CBR H45 SING N N 94  
A1D5V CBS H46 SING N N 95  
A1D5V CBS H47 SING N N 96  
A1D5V CBT H48 SING N N 97  
A1D5V CBT H49 SING N N 98  
A1D5V CBT H50 SING N N 99  
A1D5V NAP H51 SING N N 100 
A1D5V NAP H52 SING N N 101 
A1D5V OAC H54 SING N N 102 
A1D5V OAD H55 SING N N 103 
A1D5V OAG H56 SING N N 104 
A1D5V OAH H57 SING N N 105 
A1D5V OAI H58 SING N N 106 
A1D5V OAM H59 SING N N 107 
A1D5V OAN H60 SING N N 108 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1D5V InChI            InChI                1.06  "InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1" 
A1D5V InChIKey         InChI                1.06  UVBUBMSSQKOIBE-DSLOAKGESA-N                                                                                                                                                                                                                                                              
A1D5V SMILES_CANONICAL CACTVS               3.385 "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O"                                                                                                                                                 
A1D5V SMILES           CACTVS               3.385 "CCCC[CH](C)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C[CH](C)C[CH](O)CCCC[CH](O)C[CH](O)[CH](C)N)OC(=O)C[CH](CC(O)=O)C(O)=O"                                                                                                                                                                 
A1D5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O"                                                                                                                                                 
A1D5V SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O"                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1D5V 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-19-azanyl-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D5V "Create component" 2024-02-01 PDBC 
A1D5V "Initial release"  2024-11-27 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1D5V "Fumonisin b1" PUBCHEM ? 
2 A1D5V Macrofusine    PUBCHEM ? 
# 
