PDBx/mmCIF: g8wDownload

data_G8W
# 
_chem_comp.id                                    G8W 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 F N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-07 
_chem_comp.pdbx_modified_date                    2018-11-30 
_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                        428.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G8W 
_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        6HKJ 
_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 
G8W OBA O1  O 0 1 N N N 13.875 49.162 40.713 7.609  1.011  -2.471 OBA G8W 1  
G8W CAZ C1  C 0 1 N N N 13.943 47.916 40.456 6.738  1.698  -1.716 CAZ G8W 2  
G8W OBB O2  O 0 1 N N N 13.160 47.284 39.675 6.706  2.905  -1.775 OBB G8W 3  
G8W CAY C2  C 0 1 N N N 15.136 47.182 41.089 5.799  0.965  -0.793 CAY G8W 4  
G8W CAX C3  C 0 1 N N N 14.860 45.692 41.280 4.919  1.974  -0.053 CAX G8W 5  
G8W CAT C4  C 0 1 N N S 16.185 44.903 41.623 3.966  1.229  0.884  CAT G8W 6  
G8W CAU C5  C 0 1 N N N 17.189 45.041 40.428 3.185  2.225  1.702  CAU G8W 7  
G8W OAW O3  O 0 1 N N N 17.080 44.243 39.442 1.979  2.252  1.631  OAW G8W 8  
G8W OAV O4  O 0 1 N N N 18.051 45.971 40.535 3.830  3.082  2.509  OAV G8W 9  
G8W NAS N1  N 0 1 N N N 16.908 45.433 42.759 3.040  0.415  0.093  NAS G8W 10 
G8W CAA C6  C 0 1 N N N 18.138 44.981 43.145 2.468  -0.677 0.638  CAA G8W 11 
G8W OBD O5  O 0 1 N N N 18.578 43.896 42.734 2.719  -0.985 1.787  OBD G8W 12 
G8W N   N2  N 0 1 N N N 18.808 45.770 44.038 1.616  -1.426 -0.090 N   G8W 13 
G8W CA  C7  C 0 1 N N S 20.130 45.427 44.609 0.994  -2.612 0.503  CA  G8W 14 
G8W C   C8  C 0 1 N N N 20.326 46.128 45.954 1.923  -3.790 0.362  C   G8W 15 
G8W OXT O6  O 0 1 N N N 19.869 47.306 46.069 2.995  -3.653 -0.178 OXT G8W 16 
G8W O   O7  O 0 1 N N N 21.000 45.504 46.819 1.559  -4.992 0.836  O   G8W 17 
G8W CB  C9  C 0 1 N N N 21.189 45.917 43.568 -0.322 -2.911 -0.218 CB  G8W 18 
G8W CAL C10 C 0 1 N N N 22.511 45.368 44.039 -1.310 -1.770 0.029  CAL G8W 19 
G8W CAK C11 C 0 1 N N N 23.590 45.347 42.919 -2.626 -2.069 -0.692 CAK G8W 20 
G8W CAB C12 C 0 1 N N N 24.122 46.752 42.597 -3.599 -0.944 -0.448 CAB G8W 21 
G8W OBC O8  O 0 1 N N N 24.231 47.520 43.528 -3.273 0.003  0.235  OBC G8W 22 
G8W NAJ N3  N 0 1 N N N 24.616 46.994 41.355 -4.833 -0.992 -0.989 NAJ G8W 23 
G8W CAD C13 C 0 1 Y N N 25.068 48.219 40.981 -5.770 0.004  -0.684 CAD G8W 24 
G8W CAC C14 C 0 1 Y N N 25.733 48.350 39.753 -5.363 1.322  -0.490 CAC G8W 25 
G8W CAE C15 C 0 1 Y N N 26.173 49.602 39.315 -6.325 2.271  -0.191 CAE G8W 26 
G8W CAG C16 C 0 1 Y N N 25.924 50.759 40.092 -7.651 1.882  -0.093 CAG G8W 27 
G8W FAI F1  F 0 1 N N N 26.353 52.084 39.645 -8.596 2.802  0.199  FAI G8W 28 
G8W NAH N4  N 0 1 Y N N 25.264 50.665 41.274 -8.003 0.624  -0.283 NAH G8W 29 
G8W CAF C17 C 0 1 Y N N 24.819 49.400 41.724 -7.118 -0.308 -0.575 CAF G8W 30 
G8W H1  H1  H 0 1 N N N 13.151 49.546 40.233 8.191  1.526  -3.048 H1  G8W 31 
G8W H2  H2  H 0 1 N N N 16.012 47.299 40.434 5.169  0.292  -1.375 H2  G8W 32 
G8W H3  H3  H 0 1 N N N 15.349 47.632 42.070 6.377  0.388  -0.071 H3  G8W 33 
G8W H4  H4  H 0 1 N N N 14.143 45.563 42.104 5.549  2.647  0.529  H4  G8W 34 
G8W H5  H5  H 0 1 N N N 14.430 45.285 40.353 4.341  2.551  -0.775 H5  G8W 35 
G8W H6  H6  H 0 1 N N N 15.943 43.840 41.772 4.540  0.584  1.549  H6  G8W 36 
G8W H7  H7  H 0 1 N N N 18.605 45.980 39.763 3.286  3.703  3.014  H7  G8W 37 
G8W H8  H8  H 0 1 N N N 16.485 46.168 43.289 2.840  0.661  -0.824 H8  G8W 38 
G8W H9  H9  H 0 1 N N N 18.380 46.628 44.322 1.415  -1.179 -1.007 H9  G8W 39 
G8W H10 H10 H 0 1 N N N 20.223 44.339 44.739 0.796  -2.429 1.559  H10 G8W 40 
G8W H11 H11 H 0 1 N N N 21.119 46.053 47.585 2.188  -5.718 0.723  H11 G8W 41 
G8W H12 H12 H 0 1 N N N 21.219 47.016 43.540 -0.137 -3.006 -1.288 H12 G8W 42 
G8W H13 H13 H 0 1 N N N 20.949 45.531 42.566 -0.741 -3.843 0.162  H13 G8W 43 
G8W H14 H14 H 0 1 N N N 22.357 44.339 44.397 -1.495 -1.675 1.099  H14 G8W 44 
G8W H15 H15 H 0 1 N N N 22.876 45.994 44.867 -0.891 -0.838 -0.351 H15 G8W 45 
G8W H16 H16 H 0 1 N N N 23.146 44.919 42.008 -2.441 -2.164 -1.762 H16 G8W 46 
G8W H17 H17 H 0 1 N N N 24.430 44.717 43.248 -3.045 -3.000 -0.311 H17 G8W 47 
G8W H18 H18 H 0 1 N N N 24.648 46.245 40.694 -5.072 -1.715 -1.590 H18 G8W 48 
G8W H19 H19 H 0 1 N N N 25.906 47.477 39.141 -4.321 1.597  -0.572 H19 G8W 49 
G8W H20 H20 H 0 1 N N N 26.706 49.687 38.379 -6.045 3.302  -0.034 H20 G8W 50 
G8W H21 H21 H 0 1 N N N 24.277 49.332 42.656 -7.444 -1.327 -0.728 H21 G8W 51 
# 
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 
G8W CAE CAC DOUB Y N 1  
G8W CAE CAG SING Y N 2  
G8W OAW CAU DOUB N N 3  
G8W FAI CAG SING N N 4  
G8W OBB CAZ DOUB N N 5  
G8W CAC CAD SING Y N 6  
G8W CAG NAH DOUB Y N 7  
G8W CAU OAV SING N N 8  
G8W CAU CAT SING N N 9  
G8W CAZ OBA SING N N 10 
G8W CAZ CAY SING N N 11 
G8W CAD NAJ SING N N 12 
G8W CAD CAF DOUB Y N 13 
G8W CAY CAX SING N N 14 
G8W NAH CAF SING Y N 15 
G8W CAX CAT SING N N 16 
G8W NAJ CAB SING N N 17 
G8W CAT NAS SING N N 18 
G8W CAB CAK SING N N 19 
G8W CAB OBC DOUB N N 20 
G8W OBD CAA DOUB N N 21 
G8W NAS CAA SING N N 22 
G8W CAK CAL SING N N 23 
G8W CAA N   SING N N 24 
G8W CB  CAL SING N N 25 
G8W CB  CA  SING N N 26 
G8W N   CA  SING N N 27 
G8W CA  C   SING N N 28 
G8W C   OXT DOUB N N 29 
G8W C   O   SING N N 30 
G8W OBA H1  SING N N 31 
G8W CAY H2  SING N N 32 
G8W CAY H3  SING N N 33 
G8W CAX H4  SING N N 34 
G8W CAX H5  SING N N 35 
G8W CAT H6  SING N N 36 
G8W OAV H7  SING N N 37 
G8W NAS H8  SING N N 38 
G8W N   H9  SING N N 39 
G8W CA  H10 SING N N 40 
G8W O   H11 SING N N 41 
G8W CB  H12 SING N N 42 
G8W CB  H13 SING N N 43 
G8W CAL H14 SING N N 44 
G8W CAL H15 SING N N 45 
G8W CAK H16 SING N N 46 
G8W CAK H17 SING N N 47 
G8W NAJ H18 SING N N 48 
G8W CAC H19 SING N N 49 
G8W CAE H20 SING N N 50 
G8W CAF H21 SING N N 51 
# 
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 
G8W InChI            InChI                1.03  "InChI=1S/C17H21FN4O8/c18-12-6-4-9(8-19-12)20-13(23)3-1-2-10(15(26)27)21-17(30)22-11(16(28)29)5-7-14(24)25/h4,6,8,10-11H,1-3,5,7H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t10-,11-/m0/s1" 
G8W InChIKey         InChI                1.03  OAJLMFWIFAWMDP-QWRGUYRKSA-N                                                                                                                                                                          
G8W SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O"                                                                                                                                     
G8W SMILES           CACTVS               3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O"                                                                                                                                        
G8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F"                                                                                                                                    
G8W SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1NC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F"                                                                                                                                              
# 
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 
G8W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic 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 
G8W "Create component" 2018-09-07 EBI  
G8W "Initial release"  2018-12-05 RCSB 
#