data_JA7
# 
_chem_comp.id                                    JA7 
_chem_comp.name                                  "5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 N3 O9 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-27 
_chem_comp.pdbx_modified_date                    2018-10-12 
_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                        627.685 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JA7 
_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        6MA4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
JA7 C10  C1  C 0 1 Y N N 1.742  -44.937 13.406 2.651  1.929  0.957  C10  JA7 1  
JA7 N12  N1  N 0 1 N N N 2.132  -44.108 16.165 0.068  1.006  0.743  N12  JA7 2  
JA7 C13  C2  C 0 1 N N R 0.945  -44.795 16.860 0.318  -0.306 0.141  C13  JA7 3  
JA7 C15  C3  C 0 1 Y N N -0.130 -43.768 19.053 -1.323 0.244  -1.673 C15  JA7 4  
JA7 C17  C4  C 0 1 N N N -1.959 -42.078 18.724 -3.358 1.370  -1.180 C17  JA7 5  
JA7 C20  C5  C 0 1 N N N -3.738 -40.344 15.484 -6.196 3.131  0.736  C20  JA7 6  
JA7 C21  C6  C 0 1 N N N -3.358 -39.293 14.362 -7.516 3.691  0.272  C21  JA7 7  
JA7 C24  C7  C 0 1 Y N N -0.082 -43.586 20.446 -1.696 0.267  -3.010 C24  JA7 8  
JA7 C26  C8  C 0 1 Y N N 1.972  -44.901 20.638 0.387  -0.751 -3.607 C26  JA7 9  
JA7 C28  C9  C 0 1 N N N 0.762  -46.376 16.437 -0.483 -1.354 0.870  C28  JA7 10 
JA7 O01  O1  O 0 1 N N N -0.171 -49.568 9.261  8.161  1.913  -1.795 O01  JA7 11 
JA7 C02  C10 C 0 1 N N N -0.067 -48.581 10.006 7.132  1.683  -1.185 C02  JA7 12 
JA7 N03  N2  N 0 1 N N N 1.152  -48.381 10.719 6.189  2.638  -1.105 N03  JA7 13 
JA7 C04  C11 C 0 1 N N N -1.162 -47.598 10.191 6.959  0.420  -0.579 C04  JA7 14 
JA7 C05  C12 C 0 1 N N N -0.983 -46.517 11.041 5.822  0.140  0.105  C05  JA7 15 
JA7 C06  C13 C 0 1 Y N N 0.298  -46.297 11.792 4.790  1.174  0.198  C06  JA7 16 
JA7 C07  C14 C 0 1 Y N N 1.345  -47.243 11.612 5.011  2.417  -0.424 C07  JA7 17 
JA7 C08  C15 C 0 1 Y N N 2.588  -47.026 12.339 4.033  3.403  -0.347 C08  JA7 18 
JA7 C09  C16 C 0 1 Y N N 2.763  -45.918 13.210 2.864  3.155  0.340  C09  JA7 19 
JA7 S11  S1  S 0 1 N N N 1.958  -43.409 14.626 1.148  1.639  1.827  S11  JA7 20 
JA7 C14  C17 C 0 1 Y N N 0.912  -44.550 18.409 -0.091 -0.279 -1.309 C14  JA7 21 
JA7 O16  O2  O 0 1 N N N -1.151 -43.224 18.274 -2.161 0.737  -0.724 O16  JA7 22 
JA7 C18  C18 C 0 1 N N N -3.100 -41.627 17.700 -4.107 1.966  0.013  C18  JA7 23 
JA7 C19  C19 C 0 1 N N N -2.625 -40.688 16.508 -5.447 2.535  -0.458 C19  JA7 24 
JA7 O22  O3  O 0 1 N N N -3.820 -39.425 13.181 -7.825 3.621  -0.893 O22  JA7 25 
JA7 O23  O4  O 0 1 N N N -2.594 -38.331 14.670 -8.347 4.268  1.154  O23  JA7 26 
JA7 C25  C20 C 0 1 Y N N 0.947  -44.143 21.236 -0.841 -0.230 -3.973 C25  JA7 27 
JA7 C27  C21 C 0 1 Y N N 1.938  -45.094 19.234 0.761  -0.775 -2.277 C27  JA7 28 
JA7 N29  N3  N 0 1 N N N -0.475 -47.029 16.290 -0.072 -2.638 0.869  N29  JA7 29 
JA7 C30  C22 C 0 1 N N N -0.545 -48.480 15.895 1.208  -2.996 0.254  C30  JA7 30 
JA7 C31  C23 C 0 1 N N N -0.454 -49.549 17.066 2.283  -3.022 1.309  C31  JA7 31 
JA7 O32  O5  O 0 1 N N N -0.375 -49.085 18.244 3.546  -3.328 0.973  O32  JA7 32 
JA7 O33  O6  O 0 1 N N N -0.461 -50.780 16.795 2.009  -2.767 2.458  O33  JA7 33 
JA7 C34  C24 C 0 1 N N N -1.800 -46.317 16.492 -0.905 -3.674 1.484  C34  JA7 34 
JA7 C35  C25 C 0 1 Y N N -2.594 -45.852 15.216 -1.847 -4.239 0.452  C35  JA7 35 
JA7 C36  C26 C 0 1 Y N N -2.906 -44.605 14.715 -1.586 -5.280 -0.339 C36  JA7 36 
JA7 C37  C27 C 0 1 Y N N -3.688 -44.596 13.444 -2.606 -5.620 -1.211 C37  JA7 37 
JA7 C38  C28 C 0 1 Y N N -3.973 -45.846 12.968 -3.695 -4.855 -1.128 C38  JA7 38 
JA7 S39  S2  S 0 1 Y N N -3.296 -47.015 14.076 -3.462 -3.630 0.112  S39  JA7 39 
JA7 O40  O7  O 0 1 N N N 1.861  -46.938 16.269 -1.498 -1.043 1.457  O40  JA7 40 
JA7 O41  O8  O 0 1 N N N 3.097  -42.661 14.219 1.421  0.610  2.769  O41  JA7 41 
JA7 O42  O9  O 0 1 N N N 0.773  -42.631 14.538 0.645  2.916  2.196  O42  JA7 42 
JA7 C43  C29 C 0 1 Y N N 0.541  -45.176 12.693 3.595  0.944  0.889  C43  JA7 43 
JA7 H121 H1  H 0 0 N N N 2.852  -44.797 16.085 -0.731 1.504  0.507  H121 JA7 44 
JA7 H131 H2  H 0 0 N N N 0.045  -44.298 16.469 1.379  -0.543 0.215  H131 JA7 45 
JA7 H171 H3  H 0 0 N N N -1.284 -41.224 18.884 -3.104 2.164  -1.883 H171 JA7 46 
JA7 H172 H4  H 0 0 N N N -2.439 -42.349 19.676 -3.991 0.635  -1.676 H172 JA7 47 
JA7 H201 H5  H 0 0 N N N -4.596 -39.942 16.043 -5.598 3.928  1.179  H201 JA7 48 
JA7 H202 H6  H 0 0 N N N -4.033 -41.278 14.983 -6.372 2.353  1.479  H202 JA7 49 
JA7 H241 H7  H 0 0 N N N -0.854 -43.003 20.926 -2.655 0.674  -3.296 H241 JA7 50 
JA7 H261 H8  H 0 0 N N N 2.766  -45.325 21.235 1.054  -1.139 -4.363 H261 JA7 51 
JA7 H031 H9  H 0 0 N N N 1.896  -49.039 10.604 6.340  3.495  -1.533 H031 JA7 52 
JA7 H041 H10 H 0 0 N N N -2.097 -47.724 9.665  7.735  -0.327 -0.660 H041 JA7 53 
JA7 H051 H11 H 0 0 N N N -1.791 -45.811 11.167 5.682  -0.824 0.572  H051 JA7 54 
JA7 H081 H12 H 0 0 N N N 3.399  -47.727 12.212 4.189  4.360  -0.823 H081 JA7 55 
JA7 H091 H13 H 0 0 N N N 3.697  -45.813 13.741 2.106  3.921  0.399  H091 JA7 56 
JA7 H182 H14 H 0 0 N N N -3.871 -41.087 18.269 -4.283 1.189  0.757  H182 JA7 57 
JA7 H181 H15 H 0 0 N N N -3.538 -42.535 17.261 -3.509 2.763  0.456  H181 JA7 58 
JA7 H191 H16 H 0 0 N N N -1.810 -41.197 15.973 -6.044 1.738  -0.900 H191 JA7 59 
JA7 H192 H17 H 0 0 N N N -2.250 -39.748 16.939 -5.270 3.313  -1.201 H192 JA7 60 
JA7 H1   H18 H 0 1 N N N -2.452 -37.782 13.908 -9.182 4.613  0.809  H1   JA7 61 
JA7 H251 H19 H 0 0 N N N 0.948  -43.987 22.305 -1.131 -0.212 -5.013 H251 JA7 62 
JA7 H271 H20 H 0 0 N N N 2.721  -45.677 18.772 1.720  -1.182 -1.994 H271 JA7 63 
JA7 H302 H21 H 0 0 N N N -1.502 -48.637 15.375 1.127  -3.981 -0.206 H302 JA7 64 
JA7 H301 H22 H 0 0 N N N 0.286  -48.676 15.201 1.464  -2.260 -0.508 H301 JA7 65 
JA7 H2   H23 H 0 1 N N N -0.324 -49.802 18.865 4.201  -3.332 1.685  H2   JA7 66 
JA7 H341 H24 H 0 0 N N N -1.600 -45.420 17.097 -0.269 -4.470 1.870  H341 JA7 67 
JA7 H342 H25 H 0 0 N N N -2.455 -46.999 17.054 -1.480 -3.240 2.302  H342 JA7 68 
JA7 H361 H26 H 0 0 N N N -2.604 -43.694 15.211 -0.650 -5.818 -0.302 H361 JA7 69 
JA7 H371 H27 H 0 0 N N N -3.999 -43.689 12.947 -2.525 -6.443 -1.906 H371 JA7 70 
JA7 H381 H28 H 0 0 N N N -4.521 -46.071 12.065 -4.585 -4.972 -1.729 H381 JA7 71 
JA7 H431 H29 H 0 0 N N N -0.263 -44.468 12.828 3.421  -0.008 1.368  H431 JA7 72 
# 
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 
JA7 O01 C02  DOUB N N 1  
JA7 C02 C04  SING N N 2  
JA7 C02 N03  SING N N 3  
JA7 C04 C05  DOUB N N 4  
JA7 N03 C07  SING N N 5  
JA7 C05 C06  SING N N 6  
JA7 C07 C06  DOUB Y N 7  
JA7 C07 C08  SING Y N 8  
JA7 C06 C43  SING Y N 9  
JA7 C08 C09  DOUB Y N 10 
JA7 C43 C10  DOUB Y N 11 
JA7 C38 C37  DOUB Y N 12 
JA7 C38 S39  SING Y N 13 
JA7 O22 C21  DOUB N N 14 
JA7 C09 C10  SING Y N 15 
JA7 C10 S11  SING N N 16 
JA7 C37 C36  SING Y N 17 
JA7 S39 C35  SING Y N 18 
JA7 O41 S11  DOUB N N 19 
JA7 C21 O23  SING N N 20 
JA7 C21 C20  SING N N 21 
JA7 O42 S11  DOUB N N 22 
JA7 S11 N12  SING N N 23 
JA7 C36 C35  DOUB Y N 24 
JA7 C35 C34  SING N N 25 
JA7 C20 C19  SING N N 26 
JA7 C30 N29  SING N N 27 
JA7 C30 C31  SING N N 28 
JA7 N12 C13  SING N N 29 
JA7 O40 C28  DOUB N N 30 
JA7 N29 C28  SING N N 31 
JA7 N29 C34  SING N N 32 
JA7 C28 C13  SING N N 33 
JA7 C19 C18  SING N N 34 
JA7 O33 C31  DOUB N N 35 
JA7 C13 C14  SING N N 36 
JA7 C31 O32  SING N N 37 
JA7 C18 C17  SING N N 38 
JA7 O16 C17  SING N N 39 
JA7 O16 C15  SING N N 40 
JA7 C14 C15  DOUB Y N 41 
JA7 C14 C27  SING Y N 42 
JA7 C15 C24  SING Y N 43 
JA7 C27 C26  DOUB Y N 44 
JA7 C24 C25  DOUB Y N 45 
JA7 C26 C25  SING Y N 46 
JA7 N12 H121 SING N N 47 
JA7 C13 H131 SING N N 48 
JA7 C17 H171 SING N N 49 
JA7 C17 H172 SING N N 50 
JA7 C20 H201 SING N N 51 
JA7 C20 H202 SING N N 52 
JA7 C24 H241 SING N N 53 
JA7 C26 H261 SING N N 54 
JA7 N03 H031 SING N N 55 
JA7 C04 H041 SING N N 56 
JA7 C05 H051 SING N N 57 
JA7 C08 H081 SING N N 58 
JA7 C09 H091 SING N N 59 
JA7 C18 H182 SING N N 60 
JA7 C18 H181 SING N N 61 
JA7 C19 H191 SING N N 62 
JA7 C19 H192 SING N N 63 
JA7 O23 H1   SING N N 64 
JA7 C25 H251 SING N N 65 
JA7 C27 H271 SING N N 66 
JA7 C30 H302 SING N N 67 
JA7 C30 H301 SING N N 68 
JA7 O32 H2   SING N N 69 
JA7 C34 H341 SING N N 70 
JA7 C34 H342 SING N N 71 
JA7 C36 H361 SING N N 72 
JA7 C37 H371 SING N N 73 
JA7 C38 H381 SING N N 74 
JA7 C43 H431 SING N N 75 
# 
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 
JA7 SMILES           ACDLabs              12.01 "c3(S(NC(c1c(cccc1)OCCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(=O)C=Cc4c3" 
JA7 InChI            InChI                1.03  
"InChI=1S/C29H29N3O9S2/c33-25-13-10-19-16-21(11-12-23(19)30-25)43(39,40)31-28(29(38)32(18-27(36)37)17-20-6-5-15-42-20)22-7-1-2-8-24(22)41-14-4-3-9-26(34)35/h1-2,5-8,10-13,15-16,28,31H,3-4,9,14,17-18H2,(H,30,33)(H,34,35)(H,36,37)/t28-/m1/s1" 
JA7 InChIKey         InChI                1.03  VMCJXXUCJJAXMA-MUUNZHRXSA-N 
JA7 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4" 
JA7 SMILES           CACTVS               3.385 "OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4" 
JA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=O)O" 
JA7 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=O)O" 
# 
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 
JA7 "SYSTEMATIC NAME" ACDLabs              12.01 "5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid"                    
JA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2-[(1~{R})-2-[2-hydroxy-2-oxoethyl(thiophen-2-ylmethyl)amino]-2-oxidanylidene-1-[(2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]pentanoic 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 
JA7 "Create component" 2018-08-27 RCSB 
JA7 "Initial release"  2018-10-17 RCSB 
# 
