data_JJ1
# 
_chem_comp.id                                    JJ1 
_chem_comp.name                                  "N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H52 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-20 
_chem_comp.pdbx_modified_date                    2014-09-19 
_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                        512.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJ1 
_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        4C7I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
JJ1 O4   O4   O 0 1 N N N 6.614  53.235 63.850 0.638   -0.449 1.120  O4   JJ1 1  
JJ1 C6   C6   C 0 1 N N N 7.511  53.505 63.030 0.780   0.186  0.096  C6   JJ1 2  
JJ1 N1   N1   N 0 1 N N N 8.386  54.470 63.279 1.990   0.250  -0.494 N1   JJ1 3  
JJ1 C1   C1   C 0 1 N N S 8.290  55.404 64.334 3.133   -0.447 0.101  C1   JJ1 4  
JJ1 C2   C2   C 0 1 N N N 9.226  54.974 65.497 3.144   -1.903 -0.369 C2   JJ1 5  
JJ1 C3   C3   C 0 1 N N N 10.722 55.009 65.080 1.906   -2.622 0.171  C3   JJ1 6  
JJ1 C4   C4   C 0 1 N N N 11.653 54.463 66.231 1.917   -4.078 -0.299 C4   JJ1 7  
JJ1 C5   C5   C 0 1 N N N 13.125 54.447 65.767 0.679   -4.797 0.240  C5   JJ1 8  
JJ1 N    N    N 0 1 N N N 13.344 53.557 64.650 0.689   -6.195 -0.211 N    JJ1 9  
JJ1 C    C    C 0 1 N N N 8.602  56.787 63.849 4.411   0.229  -0.326 C    JJ1 10 
JJ1 N3   N3   N 0 1 N N N 8.299  57.761 64.706 5.598   -0.243 0.103  N3   JJ1 11 
JJ1 C19  C19  C 0 1 N N N 8.505  59.145 64.424 6.840   0.413  -0.313 C19  JJ1 12 
JJ1 C20  C20  C 0 1 N N N 7.264  59.933 64.890 8.034   -0.314 0.309  C20  JJ1 13 
JJ1 C21  C21  C 0 1 N N N 7.386  61.408 64.606 9.332   0.371  -0.125 C21  JJ1 14 
JJ1 C26  C26  C 0 1 N N N 6.249  62.217 65.328 10.529  -0.428 0.393  C26  JJ1 15 
JJ1 C25  C25  C 0 1 N N N 6.430  63.723 65.051 11.826  0.257  -0.040 C25  JJ1 16 
JJ1 C24  C24  C 0 1 N N N 6.332  64.001 63.553 11.871  1.674  0.535  C24  JJ1 17 
JJ1 C23  C23  C 0 1 N N N 7.421  63.145 62.785 10.674  2.474  0.017  C23  JJ1 18 
JJ1 C22  C22  C 0 1 N N N 7.310  61.643 63.093 9.377   1.788  0.451  C22  JJ1 19 
JJ1 O    O    O 0 1 N N N 9.117  56.983 62.758 4.371   1.197  -1.056 O    JJ1 20 
JJ1 C7   C7   C 0 1 N N S 7.591  52.826 61.677 -0.397  0.897  -0.519 C7   JJ1 21 
JJ1 C8   C8   C 0 1 N N N 6.627  53.560 60.630 -0.106  2.398  -0.591 C8   JJ1 22 
JJ1 O1   O1   O 0 1 N N N 7.128  54.823 60.401 0.234   2.880  0.711  O1   JJ1 23 
JJ1 N2   N2   N 0 1 N N N 7.183  51.417 61.811 -1.589  0.670  0.302  N2   JJ1 24 
JJ1 C9   C9   C 0 1 N N N 7.932  50.432 61.280 -2.815  0.751  -0.253 C9   JJ1 25 
JJ1 O3   O3   O 0 1 N N N 8.837  50.695 60.478 -2.931  1.011  -1.432 O3   JJ1 26 
JJ1 C10  C10  C 0 1 N N N 7.519  49.026 61.599 -4.041  0.517  0.592  C10  JJ1 27 
JJ1 C11  C11  C 0 1 N N N 6.456  48.626 60.669 -5.293  0.666  -0.275 C11  JJ1 28 
JJ1 C12  C12  C 0 1 N N N 6.694  48.735 59.156 -6.538  0.428  0.583  C12  JJ1 29 
JJ1 C13  C13  C 0 1 N N N 5.599  47.873 58.462 -7.790  0.578  -0.283 C13  JJ1 30 
JJ1 C14  C14  C 0 1 N N N 5.273  46.373 58.653 -9.035  0.340  0.574  C14  JJ1 31 
JJ1 C15  C15  C 0 1 N N N 3.952  45.886 58.117 -10.287 0.490  -0.292 C15  JJ1 32 
JJ1 C16  C16  C 0 1 N N N 3.670  44.365 58.211 -11.531 0.252  0.565  C16  JJ1 33 
JJ1 C17  C17  C 0 1 N N N 2.469  44.163 57.363 -12.784 0.402  -0.301 C17  JJ1 34 
JJ1 C18  C18  C 0 1 N N N 1.902  42.765 57.217 -14.028 0.164  0.556  C18  JJ1 35 
JJ1 O2   O2   O 0 1 N N N 0.779  42.806 56.281 -15.198 0.304  -0.253 O2   JJ1 36 
JJ1 H1   H1   H 0 1 N N N 9.177  54.542 62.671 2.104   0.758  -1.313 H1   JJ1 37 
JJ1 H7   H7   H 0 1 N N N 8.622  52.885 61.299 -0.570  0.512  -1.524 H7   JJ1 38 
JJ1 HA   HA   H 0 1 N N N 7.261  55.404 64.724 3.052   -0.416 1.188  HA   JJ1 39 
JJ1 H21C H21C H 0 0 N N N 9.077  55.659 66.345 3.136   -1.933 -1.458 H21C JJ1 40 
JJ1 H22C H22C H 0 0 N N N 8.966  53.950 65.803 4.042   -2.397 0.002  H22C JJ1 41 
JJ1 H31C H31C H 0 0 N N N 10.858 54.386 64.184 1.914   -2.592 1.260  H31C JJ1 42 
JJ1 H32C H32C H 0 0 N N N 11.006 56.047 64.852 1.008   -2.127 -0.200 H32C JJ1 43 
JJ1 H41C H41C H 0 0 N N N 11.558 55.113 67.114 1.909   -4.108 -1.389 H41C JJ1 44 
JJ1 H42C H42C H 0 0 N N N 11.344 53.440 66.493 2.815   -4.573 0.071  H42C JJ1 45 
JJ1 H51C H51C H 0 0 N N N 13.411 55.466 65.467 0.687   -4.767 1.330  H51C JJ1 46 
JJ1 H52C H52C H 0 0 N N N 13.756 54.121 66.607 -0.219  -4.302 -0.130 H52C JJ1 47 
JJ1 HN1  HN1  H 0 1 N N N 14.309 53.582 64.388 -0.119  -6.692 0.132  HN1  JJ1 48 
JJ1 HN2  HN2  H 0 1 N N N 13.094 52.625 64.913 0.747   -6.250 -1.217 HN2  JJ1 49 
JJ1 H3   H3   H 0 1 N N N 7.908  57.510 65.591 5.631   -1.017 0.686  H3   JJ1 50 
JJ1 H191 H191 H 0 0 N N N 9.395  59.504 64.961 6.922   0.383  -1.399 H191 JJ1 51 
JJ1 H192 H192 H 0 0 N N N 8.648  59.285 63.342 6.833   1.451  0.022  H192 JJ1 52 
JJ1 H201 H201 H 0 0 N N N 6.379  59.543 64.365 7.953   -0.284 1.395  H201 JJ1 53 
JJ1 H202 H202 H 0 0 N N N 7.140  59.790 65.974 8.042   -1.352 -0.026 H202 JJ1 54 
JJ1 H21  H21  H 0 1 N N N 8.358  61.769 64.974 9.371   0.420  -1.213 H21  JJ1 55 
JJ1 H261 H261 H 0 0 N N N 5.270  61.890 64.949 10.490  -0.477 1.482  H261 JJ1 56 
JJ1 H262 H262 H 0 0 N N N 6.302  62.035 66.412 10.497  -1.438 -0.017 H262 JJ1 57 
JJ1 H221 H221 H 0 0 N N N 8.135  61.109 62.600 8.524   2.358  0.082  H221 JJ1 58 
JJ1 H222 H222 H 0 0 N N N 6.350  61.264 62.714 9.338   1.740  1.539  H222 JJ1 59 
JJ1 H251 H251 H 0 0 N N N 5.645  64.286 65.577 12.679  -0.312 0.329  H251 JJ1 60 
JJ1 H252 H252 H 0 0 N N N 7.417  64.043 65.416 11.865  0.306  -1.129 H252 JJ1 61 
JJ1 H241 H241 H 0 0 N N N 5.329  63.726 63.194 11.832  1.626  1.623  H241 JJ1 62 
JJ1 H242 H242 H 0 0 N N N 6.508  65.071 63.366 12.795  2.163  0.226  H242 JJ1 63 
JJ1 H231 H231 H 0 0 N N N 7.289  63.294 61.703 10.706  3.483  0.427  H231 JJ1 64 
JJ1 H232 H232 H 0 0 N N N 8.420  63.494 63.084 10.713  2.522  -1.071 H232 JJ1 65 
JJ1 H81C H81C H 0 0 N N N 6.599  52.993 59.688 0.726   2.574  -1.273 H81C JJ1 66 
JJ1 H82C H82C H 0 0 N N N 5.611  53.631 61.045 -0.990  2.923  -0.953 H82C JJ1 67 
JJ1 H2   H2   H 0 1 N N N 6.342  51.190 62.301 -1.496  0.462  1.245  H2   JJ1 68 
JJ1 HB   HB   H 0 1 N N N 6.570  55.278 59.781 0.432   3.826  0.741  HB   JJ1 69 
JJ1 H101 H101 H 0 0 N N N 8.381  48.352 61.487 -4.007  -0.489 1.011  H101 JJ1 70 
JJ1 H102 H102 H 0 0 N N N 7.145  48.975 62.632 -4.069  1.247  1.401  H102 JJ1 71 
JJ1 H111 H111 H 0 0 N N N 6.225  47.572 60.881 -5.327  1.672  -0.694 H111 JJ1 72 
JJ1 H112 H112 H 0 0 N N N 5.578  49.247 60.900 -5.264  -0.064 -1.084 H112 JJ1 73 
JJ1 H121 H121 H 0 0 N N N 6.610  49.784 58.835 -6.504  -0.577 1.002  H121 JJ1 74 
JJ1 H122 H122 H 0 0 N N N 7.694  48.353 58.902 -6.566  1.158  1.392  H122 JJ1 75 
JJ1 H131 H131 H 0 0 N N N 4.656  48.389 58.696 -7.824  1.584  -0.703 H131 JJ1 76 
JJ1 H132 H132 H 0 0 N N N 5.814  47.971 57.388 -7.761  -0.152 -1.092 H132 JJ1 77 
JJ1 H141 H141 H 0 0 N N N 6.066  45.795 58.156 -9.000  -0.665 0.993  H141 JJ1 78 
JJ1 H142 H142 H 0 0 N N N 5.290  46.165 59.733 -9.063  1.071  1.383  H142 JJ1 79 
JJ1 H151 H151 H 0 0 N N N 3.157  46.405 58.672 -10.321 1.495  -0.711 H151 JJ1 80 
JJ1 H152 H152 H 0 0 N N N 3.901  46.167 57.055 -10.258 -0.240 -1.101 H152 JJ1 81 
JJ1 H161 H161 H 0 0 N N N 4.522  43.786 57.825 -11.497 -0.753 0.984  H161 JJ1 82 
JJ1 H162 H162 H 0 0 N N N 3.467  44.070 59.251 -11.560 0.982  1.374  H162 JJ1 83 
JJ1 H171 H171 H 0 0 N N N 1.670  44.794 57.780 -12.818 1.407  -0.720 H171 JJ1 84 
JJ1 H172 H172 H 0 0 N N N 2.724  44.515 56.353 -12.755 -0.328 -1.110 H172 JJ1 85 
JJ1 H181 H181 H 0 0 N N N 2.680  42.089 56.832 -13.994 -0.841 0.975  H181 JJ1 86 
JJ1 H182 H182 H 0 0 N N N 1.554  42.403 58.196 -14.057 0.894  1.365  H182 JJ1 87 
JJ1 HC   HC   H 0 1 N N N 0.416  41.934 56.183 -16.026 0.166  0.226  HC   JJ1 88 
# 
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 
JJ1 O4  C6   DOUB N N 1  
JJ1 C6  N1   SING N N 2  
JJ1 C6  C7   SING N N 3  
JJ1 N1  C1   SING N N 4  
JJ1 C1  C2   SING N N 5  
JJ1 C1  C    SING N N 6  
JJ1 C2  C3   SING N N 7  
JJ1 C3  C4   SING N N 8  
JJ1 C4  C5   SING N N 9  
JJ1 C5  N    SING N N 10 
JJ1 C   N3   SING N N 11 
JJ1 C   O    DOUB N N 12 
JJ1 N3  C19  SING N N 13 
JJ1 C19 C20  SING N N 14 
JJ1 C20 C21  SING N N 15 
JJ1 C21 C26  SING N N 16 
JJ1 C21 C22  SING N N 17 
JJ1 C26 C25  SING N N 18 
JJ1 C25 C24  SING N N 19 
JJ1 C24 C23  SING N N 20 
JJ1 C23 C22  SING N N 21 
JJ1 C7  C8   SING N N 22 
JJ1 C7  N2   SING N N 23 
JJ1 C8  O1   SING N N 24 
JJ1 N2  C9   SING N N 25 
JJ1 C9  O3   DOUB N N 26 
JJ1 C9  C10  SING N N 27 
JJ1 C10 C11  SING N N 28 
JJ1 C11 C12  SING N N 29 
JJ1 C12 C13  SING N N 30 
JJ1 C13 C14  SING N N 31 
JJ1 C14 C15  SING N N 32 
JJ1 C15 C16  SING N N 33 
JJ1 C16 C17  SING N N 34 
JJ1 C17 C18  SING N N 35 
JJ1 C18 O2   SING N N 36 
JJ1 N1  H1   SING N N 37 
JJ1 C7  H7   SING N N 38 
JJ1 C1  HA   SING N N 39 
JJ1 C2  H21C SING N N 40 
JJ1 C2  H22C SING N N 41 
JJ1 C3  H31C SING N N 42 
JJ1 C3  H32C SING N N 43 
JJ1 C4  H41C SING N N 44 
JJ1 C4  H42C SING N N 45 
JJ1 C5  H51C SING N N 46 
JJ1 C5  H52C SING N N 47 
JJ1 N   HN1  SING N N 48 
JJ1 N   HN2  SING N N 49 
JJ1 N3  H3   SING N N 50 
JJ1 C19 H191 SING N N 51 
JJ1 C19 H192 SING N N 52 
JJ1 C20 H201 SING N N 53 
JJ1 C20 H202 SING N N 54 
JJ1 C21 H21  SING N N 55 
JJ1 C26 H261 SING N N 56 
JJ1 C26 H262 SING N N 57 
JJ1 C22 H221 SING N N 58 
JJ1 C22 H222 SING N N 59 
JJ1 C25 H251 SING N N 60 
JJ1 C25 H252 SING N N 61 
JJ1 C24 H241 SING N N 62 
JJ1 C24 H242 SING N N 63 
JJ1 C23 H231 SING N N 64 
JJ1 C23 H232 SING N N 65 
JJ1 C8  H81C SING N N 66 
JJ1 C8  H82C SING N N 67 
JJ1 N2  H2   SING N N 68 
JJ1 O1  HB   SING N N 69 
JJ1 C10 H101 SING N N 70 
JJ1 C10 H102 SING N N 71 
JJ1 C11 H111 SING N N 72 
JJ1 C11 H112 SING N N 73 
JJ1 C12 H121 SING N N 74 
JJ1 C12 H122 SING N N 75 
JJ1 C13 H131 SING N N 76 
JJ1 C13 H132 SING N N 77 
JJ1 C14 H141 SING N N 78 
JJ1 C14 H142 SING N N 79 
JJ1 C15 H151 SING N N 80 
JJ1 C15 H152 SING N N 81 
JJ1 C16 H161 SING N N 82 
JJ1 C16 H162 SING N N 83 
JJ1 C17 H171 SING N N 84 
JJ1 C17 H172 SING N N 85 
JJ1 C18 H181 SING N N 86 
JJ1 C18 H182 SING N N 87 
JJ1 O2  HC   SING N N 88 
# 
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 
JJ1 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCO"                                                                                                                                           
JJ1 InChI            InChI                1.03  "InChI=1S/C27H52N4O5/c28-18-11-10-15-23(26(35)29-19-17-22-13-7-6-8-14-22)31-27(36)24(21-33)30-25(34)16-9-4-2-1-3-5-12-20-32/h22-24,32-33H,1-21,28H2,(H,29,35)(H,30,34)(H,31,36)/t23-,24-/m0/s1" 
JJ1 InChIKey         InChI                1.03  WOFDCVFMMXKBIZ-ZEQRLZLVSA-N                                                                                                                                                                     
JJ1 SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1"                                                                                                                                   
JJ1 SMILES           CACTVS               3.385 "NCCCC[CH](NC(=O)[CH](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1"                                                                                                                                     
JJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO"                                                                                                                                 
JJ1 SMILES           "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCCCCCCO"                                                                                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(10-hydroxydecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide"                                                                                     
JJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S)-1-[[(2S)-6-azanyl-1-(2-cyclohexylethylamino)-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-10-oxidanyl-decanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JJ1 "Create component"  2013-09-20 EBI  
JJ1 "Modify descriptor" 2014-09-05 RCSB 
JJ1 "Initial release"   2014-09-24 RCSB 
# 
