data_O6E
# 
_chem_comp.id                                    O6E 
_chem_comp.name                                  "3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H38 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-02-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        586.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O6E 
_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        6TC5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
O6E CAH C1  C 0 1 N N N N N N -1.031 161.935 17.260 5.785  4.269  -0.674 CAH O6E 1  
O6E CAC C2  C 0 1 N N N N N N 0.242  162.292 16.446 4.275  4.028  -0.713 CAC O6E 2  
O6E CBJ C3  C 0 1 N N R N N N 0.228  163.763 15.942 3.978  2.583  -0.307 CBJ O6E 3  
O6E CBD C4  C 0 1 N N R N N N -0.664 163.840 14.684 4.554  1.600  -1.345 CBD O6E 4  
O6E CAT C5  C 0 1 N N N N N N -1.862 164.817 14.809 5.521  0.621  -0.677 CAT O6E 5  
O6E CAX C6  C 0 1 N N N N N N 0.369  164.297 13.611 3.341  0.869  -1.872 CAX O6E 6  
O6E OBQ O1  O 0 1 N N N N N N 0.089  164.430 12.425 3.360  0.000  -2.718 OBQ O6E 7  
O6E NBP N1  N 0 1 N N N N N N 1.606  164.436 14.095 2.241  1.330  -1.263 NBP O6E 8  
O6E CBN C7  C 0 1 N N N N N N 1.645  164.179 15.412 2.489  2.316  -0.342 CBN O6E 9  
O6E CAQ C8  C 0 1 N N N N N N 2.732  164.188 16.205 1.558  2.944  0.406  CAQ O6E 10 
O6E CAY C9  C 0 1 Y N N N N N 4.015  164.531 15.889 0.225  2.469  0.421  CAY O6E 11 
O6E NAN N2  N 0 1 Y N N N N N 4.530  165.176 14.823 -0.182 1.213  0.062  NAN O6E 12 
O6E CBE C10 C 0 1 Y N N N N N 5.021  164.329 16.769 -0.898 3.201  0.809  CBE O6E 13 
O6E CAU C11 C 0 1 N N N N N N 4.831  163.642 18.176 -0.903 4.632  1.284  CAU O6E 14 
O6E CBK C12 C 0 1 Y N N N N N 6.153  164.798 16.243 -2.002 2.386  0.681  CBK O6E 15 
O6E CAD C13 C 0 1 N N N N N N 7.503  164.732 16.916 -3.428 2.763  0.990  CAD O6E 16 
O6E CAI C14 C 0 1 N N N N N N 8.185  163.393 16.481 -4.086 3.342  -0.264 CAI O6E 17 
O6E CAM C15 C 0 1 N N N N N N 9.599  163.233 17.132 -5.512 3.719  0.046  CAM O6E 18 
O6E OBG O2  O 0 1 N N N N N N 9.853  162.147 17.606 -6.288 4.251  -0.911 OBG O6E 19 
O6E OBA O3  O 0 1 N N N N N N 10.388 164.199 17.207 -5.956 3.543  1.156  OBA O6E 20 
O6E CBO C16 C 0 1 Y N N N N N 5.869  165.321 15.013 -1.557 1.141  0.214  CBO O6E 21 
O6E CAO C17 C 0 1 N N N N N N 6.843  165.885 14.201 -2.352 0.033  -0.048 CAO O6E 22 
O6E CAV C18 C 0 1 N N N N N N 6.751  166.352 12.929 -1.761 -1.236 -0.211 CAV O6E 23 
O6E NAE N3  N 0 1 N N N N N N 5.655  166.495 12.133 -0.473 -1.531 -0.008 NAE O6E 24 
O6E CBB C19 C 0 1 N N N N N N 7.816  166.841 12.213 -2.431 -2.416 -0.610 CBB O6E 25 
O6E CAA C20 C 0 1 N N N N N N 9.279  166.954 12.668 -3.895 -2.551 -0.938 CAA O6E 26 
O6E CAF C21 C 0 1 N N N N N N 9.735  165.473 12.583 -4.688 -2.782 0.350  CAF O6E 27 
O6E CAL C22 C 0 1 N N N N N N 11.262 165.344 12.528 -6.152 -2.916 0.022  CAL O6E 28 
O6E OBF O4  O 0 1 N N N N N N 11.810 164.777 11.582 -6.524 -2.836 -1.125 OBF O6E 29 
O6E OAZ O5  O 0 1 N N N N N N 11.849 165.681 13.528 -7.044 -3.125 1.004  OAZ O6E 30 
O6E CBH C23 C 0 1 N N N N N N 7.397  167.232 10.979 -1.498 -3.406 -0.641 CBH O6E 31 
O6E CAR C24 C 0 1 N N N N N N 8.323  167.864 9.900  -1.732 -4.848 -1.011 CAR O6E 32 
O6E CBL C25 C 0 1 N N N N N N 6.064  166.993 10.895 -0.268 -2.823 -0.257 CBL O6E 33 
O6E CAP C26 C 0 1 N N N N N N 5.165  167.271 9.892  0.972  -3.500 -0.155 CAP O6E 34 
O6E CAW C27 C 0 1 N N N N N N 5.380  167.389 8.546  2.071  -2.850 0.367  CAW O6E 35 
O6E CBC C28 C 0 1 N N N N N N 4.570  168.084 7.696  3.379  -3.362 0.408  CBC O6E 36 
O6E CAS C29 C 0 1 N N N N N N 3.316  168.894 8.096  3.826  -4.706 -0.105 CAS O6E 37 
O6E NAJ N4  N 0 1 N N N N N N 6.352  166.818 7.789  2.066  -1.580 0.933  NAJ O6E 38 
O6E CBM C30 C 0 1 N N N N N N 6.130  167.196 6.503  3.313  -1.269 1.334  CBM O6E 39 
O6E OAK O6  O 0 1 N N N N N N 6.835  166.837 5.555  3.659  -0.231 1.870  OAK O6E 40 
O6E CBI C31 C 0 1 N N N N N N 5.012  167.969 6.423  4.182  -2.405 1.007  CBI O6E 41 
O6E CAB C32 C 0 1 N N N N N N 4.408  168.558 5.353  5.629  -2.507 1.265  CAB O6E 42 
O6E CAG C33 C 0 1 N N N N N N 4.910  168.473 3.899  6.252  -1.553 1.949  CAG O6E 43 
O6E H1  H1  H 0 1 N N N N N N -0.973 160.888 17.592 6.143  4.164  0.350  H1  O6E 44 
O6E H2  H2  H 0 1 N N N N N N -1.102 162.595 18.137 6.286  3.540  -1.311 H2  O6E 45 
O6E H3  H3  H 0 1 N N N N N N -1.921 162.070 16.627 6.002  5.275  -1.033 H3  O6E 46 
O6E H4  H4  H 0 1 N N N N N N 0.306  161.621 15.577 3.780  4.709  -0.021 H4  O6E 47 
O6E H5  H5  H 0 1 N N N N N N 1.124  162.146 17.087 3.905  4.205  -1.723 H5  O6E 48 
O6E H6  H6  H 0 1 N N N N N N -0.120 164.452 16.726 4.382  2.374  0.683  H6  O6E 49 
O6E H7  H7  H 0 1 N N N N N N -1.034 162.835 14.431 5.055  2.142  -2.148 H7  O6E 50 
O6E H8  H8  H 0 1 N N N N N N -2.558 164.448 15.577 4.975  -0.004 0.030  H8  O6E 51 
O6E H9  H9  H 0 1 N N N N N N -1.494 165.813 15.096 5.984  -0.009 -1.436 H9  O6E 52 
O6E H10 H10 H 0 1 N N N N N N -2.384 164.883 13.843 6.294  1.178  -0.147 H10 O6E 53 
O6E H11 H11 H 0 1 N N N N N N 2.568  163.883 17.228 1.831  3.808  0.993  H11 O6E 54 
O6E H13 H13 H 0 1 N N N N N N 4.015  165.494 14.027 0.394  0.496  -0.246 H13 O6E 55 
O6E H14 H14 H 0 1 N N N N N N 4.973  162.556 18.076 -1.029 5.298  0.431  H14 O6E 56 
O6E H15 H15 H 0 1 N N N N N N 5.570  164.045 18.884 -1.725 4.779  1.985  H15 O6E 57 
O6E H16 H16 H 0 1 N N N N N N 3.817  163.846 18.550 0.042  4.852  1.781  H16 O6E 58 
O6E H17 H17 H 0 1 N N N N N N 8.121  165.586 16.602 -3.976 1.878  1.313  H17 O6E 59 
O6E H18 H18 H 0 1 N N N N N N 7.378  164.751 18.009 -3.442 3.509  1.786  H18 O6E 60 
O6E H19 H19 H 0 1 N N N N N N 7.550  162.551 16.793 -3.538 4.228  -0.586 H19 O6E 61 
O6E H20 H20 H 0 1 N N N N N N 8.292  163.385 15.386 -4.072 2.597  -1.059 H20 O6E 62 
O6E H21 H21 H 0 1 N N N N N N 10.709 162.173 18.017 -7.196 4.476  -0.665 H21 O6E 63 
O6E H22 H22 H 0 1 N N N N N N 7.823  165.965 14.648 -3.423 0.144  -0.126 H22 O6E 64 
O6E H25 H25 H 0 1 N N N N N N 9.863  167.595 11.992 -4.245 -1.639 -1.421 H25 O6E 65 
O6E H26 H26 H 0 1 N N N N N N 9.353  167.341 13.695 -4.041 -3.397 -1.610 H26 O6E 66 
O6E H27 H27 H 0 1 N N N N N N 9.308  165.021 11.676 -4.338 -3.694 0.833  H27 O6E 67 
O6E H28 H28 H 0 1 N N N N N N 9.365  164.936 13.469 -4.542 -1.936 1.022  H28 O6E 68 
O6E H29 H29 H 0 1 N N N N N N 12.765 165.440 13.454 -7.972 -3.205 0.744  H29 O6E 69 
O6E H30 H30 H 0 1 N N N N N N 9.352  167.917 10.285 -1.588 -4.976 -2.084 H30 O6E 70 
O6E H31 H31 H 0 1 N N N N N N 8.303  167.244 8.991  -1.027 -5.481 -0.472 H31 O6E 71 
O6E H32 H32 H 0 1 N N N N N N 7.968  168.877 9.660  -2.750 -5.131 -0.745 H32 O6E 72 
O6E H33 H33 H 0 1 N N N N N N 4.144  167.417 10.212 1.057  -4.524 -0.486 H33 O6E 73 
O6E H35 H35 H 0 1 N N N N N N 3.170  168.831 9.184  4.126  -4.615 -1.149 H35 O6E 74 
O6E H36 H36 H 0 1 N N N N N N 3.451  169.946 7.804  4.672  -5.058 0.486  H36 O6E 75 
O6E H37 H37 H 0 1 N N N N N N 2.434  168.481 7.584  3.005  -5.418 -0.024 H37 O6E 76 
O6E H38 H38 H 0 1 N N N N N N 3.509  169.128 5.538  6.184  -3.358 0.898  H38 O6E 77 
O6E H40 H40 H 0 1 N N N N N N 4.367  168.973 3.110  7.325  -1.582 2.062  H40 O6E 78 
O6E H41 H41 H 0 1 N N N N N N 5.805  167.914 3.668  5.684  -0.747 2.390  H41 O6E 79 
O6E H43 H43 H 0 1 N N N N N N 2.401  164.698 13.547 1.351  0.996  -1.454 H43 O6E 80 
O6E H12 H12 H 0 1 N N N N N N 7.092  166.230 8.116  1.287  -1.008 1.024  H12 O6E 81 
# 
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 
O6E CAG CAB DOUB N N 1  
O6E CAB CBI SING N N 2  
O6E OAK CBM DOUB N N 3  
O6E CBI CBM SING N N 4  
O6E CBI CBC DOUB N N 5  
O6E CBM NAJ SING N N 6  
O6E CBC CAS SING N N 7  
O6E CBC CAW SING N N 8  
O6E NAJ CAW SING N N 9  
O6E CAW CAP DOUB N Z 10 
O6E CAP CBL SING N N 11 
O6E CAR CBH SING N N 12 
O6E CBL CBH SING N N 13 
O6E CBL NAE DOUB N N 14 
O6E CBH CBB DOUB N N 15 
O6E OBF CAL DOUB N N 16 
O6E NAE CAV SING N N 17 
O6E CBB CAA SING N N 18 
O6E CBB CAV SING N N 19 
O6E OBQ CAX DOUB N N 20 
O6E CAL CAF SING N N 21 
O6E CAL OAZ SING N N 22 
O6E CAF CAA SING N N 23 
O6E CAV CAO DOUB N Z 24 
O6E CAX NBP SING N N 25 
O6E CAX CBD SING N N 26 
O6E NBP CBN SING N N 27 
O6E CAO CBO SING N N 28 
O6E CBD CAT SING N N 29 
O6E CBD CBJ SING N N 30 
O6E NAN CBO SING Y N 31 
O6E NAN CAY SING Y N 32 
O6E CBO CBK DOUB Y N 33 
O6E CBN CBJ SING N N 34 
O6E CBN CAQ DOUB N Z 35 
O6E CAY CAQ SING N N 36 
O6E CAY CBE DOUB Y N 37 
O6E CBJ CAC SING N N 38 
O6E CBK CBE SING Y N 39 
O6E CBK CAD SING N N 40 
O6E CAC CAH SING N N 41 
O6E CAI CAD SING N N 42 
O6E CAI CAM SING N N 43 
O6E CBE CAU SING N N 44 
O6E CAM OBA DOUB N N 45 
O6E CAM OBG SING N N 46 
O6E CAH H1  SING N N 47 
O6E CAH H2  SING N N 48 
O6E CAH H3  SING N N 49 
O6E CAC H4  SING N N 50 
O6E CAC H5  SING N N 51 
O6E CBJ H6  SING N N 52 
O6E CBD H7  SING N N 53 
O6E CAT H8  SING N N 54 
O6E CAT H9  SING N N 55 
O6E CAT H10 SING N N 56 
O6E CAQ H11 SING N N 57 
O6E NAN H13 SING N N 58 
O6E CAU H14 SING N N 59 
O6E CAU H15 SING N N 60 
O6E CAU H16 SING N N 61 
O6E CAD H17 SING N N 62 
O6E CAD H18 SING N N 63 
O6E CAI H19 SING N N 64 
O6E CAI H20 SING N N 65 
O6E OBG H21 SING N N 66 
O6E CAO H22 SING N N 67 
O6E CAA H25 SING N N 68 
O6E CAA H26 SING N N 69 
O6E CAF H27 SING N N 70 
O6E CAF H28 SING N N 71 
O6E OAZ H29 SING N N 72 
O6E CAR H30 SING N N 73 
O6E CAR H31 SING N N 74 
O6E CAR H32 SING N N 75 
O6E CAP H33 SING N N 76 
O6E CAS H35 SING N N 77 
O6E CAS H36 SING N N 78 
O6E CAS H37 SING N N 79 
O6E CAB H38 SING N N 80 
O6E CAG H40 SING N N 81 
O6E CAG H41 SING N N 82 
O6E NBP H43 SING N N 83 
O6E NAJ H12 SING N N 84 
# 
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 
O6E InChI            InChI                1.03  "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1" 
O6E InChIKey         InChI                1.03  SRFSSETUPHUBBC-GMXXPEQVSA-N                                                                                                                                                                                                                                                
O6E SMILES_CANONICAL CACTVS               3.385 "CC[C@@H]\1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C"                                                                                                                                                                  
O6E SMILES           CACTVS               3.385 "CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C"                                                                                                                                                                              
O6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C"                                                                                                                                                            
O6E SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C"                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           O6E 
_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        "3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic 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 
O6E "Create component"   2020-02-13 PDBE 
O6E "Other modification" 2020-02-14 PDBE 
O6E "Initial release"    2020-05-06 RCSB 
O6E "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            O6E 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CAC 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
