data_A1L7G
# 
_chem_comp.id                                    A1L7G 
_chem_comp.name                                  "(2~{S})-4-(naphthalen-2-ylamino)-4-oxidanylidene-2-(3-oxidanylpropylamino)butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-04 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        316.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7G 
_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        9LS7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L7G C10  C1  C 0 1 Y N N N N N -1.380 -2.084 63.755 3.177  -0.629 1.492  C10  A1L7G 1  
A1L7G C15  C2  C 0 1 N N S N N N -4.432 -7.454 61.616 -2.808 1.244  0.245  C15  A1L7G 2  
A1L7G C20  C3  C 0 1 N N N N N N -6.447 -8.768 61.487 -3.672 -1.018 0.258  C20  A1L7G 3  
A1L7G C21  C4  C 0 1 N N N N N N -7.522 -8.134 62.370 -3.758 -2.314 -0.551 C21  A1L7G 4  
A1L7G C22  C5  C 0 1 N N N N N N -7.512 -8.739 63.774 -4.550 -3.357 0.241  C22  A1L7G 5  
A1L7G C01  C6  C 0 1 Y N N N N N 1.134  0.329  62.491 6.484  -1.305 0.019  C01  A1L7G 6  
A1L7G C02  C7  C 0 1 Y N N N N N 1.191  -0.036 61.150 6.445  -0.490 -1.111 C02  A1L7G 7  
A1L7G C03  C8  C 0 1 Y N N N N N 0.398  -1.073 60.675 5.352  0.271  -1.388 C03  A1L7G 8  
A1L7G C04  C9  C 0 1 Y N N N N N -0.465 -1.758 61.552 4.243  0.237  -0.524 C04  A1L7G 9  
A1L7G C05  C10 C 0 1 Y N N N N N -0.519 -1.399 62.878 4.283  -0.592 0.626  C05  A1L7G 10 
A1L7G C06  C11 C 0 1 Y N N N N N 0.285  -0.346 63.356 5.430  -1.363 0.878  C06  A1L7G 11 
A1L7G C07  C12 C 0 1 Y N N N N N -1.269 -2.811 61.074 3.098  1.008  -0.779 C07  A1L7G 12 
A1L7G C08  C13 C 0 1 Y N N N N N -2.114 -3.488 61.943 2.031  0.945  0.089  C08  A1L7G 13 
A1L7G C09  C14 C 0 1 Y N N N N N -2.172 -3.120 63.283 2.078  0.124  1.221  C09  A1L7G 14 
A1L7G C12  C15 C 0 1 N N N N N N -2.420 -5.887 61.171 -0.330 1.228  0.148  C12  A1L7G 15 
A1L7G C14  C16 C 0 1 N N N N N N -3.365 -6.963 60.639 -1.567 2.010  -0.216 C14  A1L7G 16 
A1L7G C16  C17 C 0 1 N N N N N N -4.818 -6.468 62.714 -4.037 2.079  -0.007 C16  A1L7G 17 
A1L7G N11  N1  N 0 1 N N N N N N -2.952 -4.566 61.452 0.888  1.713  -0.162 N11  A1L7G 18 
A1L7G N17  N2  N 0 1 N N N N N N -5.644 -7.744 60.850 -2.911 -0.017 -0.502 N17  A1L7G 19 
A1L7G O13  O1  O 0 1 N N N N N N -1.264 -6.110 61.319 -0.432 0.163  0.720  O13  A1L7G 20 
A1L7G O18  O2  O 0 1 N N N N N N -4.901 -6.872 63.902 -4.162 3.282  0.576  O18  A1L7G 21 
A1L7G O19  O3  O 0 1 N N N N N N -5.070 -5.266 62.438 -4.909 1.667  -0.735 O19  A1L7G 22 
A1L7G O23  O4  O 0 1 N N N N N N -8.452 -8.066 64.567 -4.630 -4.568 -0.515 O23  A1L7G 23 
A1L7G H101 H1  H 0 0 N N N N N N -1.424 -1.803 64.797 3.198  -1.258 2.370  H101 A1L7G 24 
A1L7G H151 H2  H 0 0 N N N N N N -4.071 -8.379 62.089 -2.728 1.029  1.311  H151 A1L7G 25 
A1L7G H202 H3  H 0 0 N N N N N N -6.930 -9.382 60.713 -4.677 -0.642 0.450  H202 A1L7G 26 
A1L7G H201 H4  H 0 0 N N N N N N -5.798 -9.403 62.107 -3.170 -1.214 1.205  H201 A1L7G 27 
A1L7G H212 H5  H 0 0 N N N N N N -7.334 -7.053 62.444 -4.260 -2.119 -1.498 H212 A1L7G 28 
A1L7G H211 H6  H 0 0 N N N N N N -8.508 -8.304 61.913 -2.753 -2.690 -0.743 H211 A1L7G 29 
A1L7G H221 H7  H 0 0 N N N N N N -7.773 -9.806 63.718 -4.048 -3.553 1.188  H221 A1L7G 30 
A1L7G H222 H8  H 0 0 N N N N N N -6.511 -8.629 64.216 -5.555 -2.981 0.433  H222 A1L7G 31 
A1L7G H011 H9  H 0 0 N N N N N N 1.750  1.137  62.858 7.365  -1.899 0.217  H011 A1L7G 32 
A1L7G H021 H10 H 0 0 N N N N N N 1.853  0.488  60.477 7.296  -0.462 -1.776 H021 A1L7G 33 
A1L7G H031 H11 H 0 0 N N N N N N 0.443  -1.354 59.633 5.335  0.897  -2.268 H031 A1L7G 34 
A1L7G H061 H12 H 0 0 N N N N N N 0.241  -0.064 64.397 5.475  -2.000 1.750  H061 A1L7G 35 
A1L7G H071 H13 H 0 0 N N N N N N -1.228 -3.092 60.032 3.054  1.644  -1.651 H071 A1L7G 36 
A1L7G H091 H14 H 0 0 N N N N N N -2.835 -3.642 63.957 1.230  0.088  1.888  H091 A1L7G 37 
A1L7G H142 H15 H 0 0 N N N N N N -3.878 -6.555 59.756 -1.605 2.147  -1.296 H142 A1L7G 38 
A1L7G H141 H16 H 0 0 N N N N N N -2.756 -7.829 60.341 -1.538 2.983  0.273  H141 A1L7G 39 
A1L7G H111 H17 H 0 0 N N N N N N -3.926 -4.394 61.303 0.974  2.593  -0.560 H111 A1L7G 40 
A1L7G H172 H18 H 0 0 N N N N N N -5.383 -8.058 59.937 -1.998 -0.367 -0.748 H172 A1L7G 41 
A1L7G H2   H20 H 0 1 N N N N N N -5.163 -6.152 64.464 -4.967 3.781  0.384  H2   A1L7G 42 
A1L7G H231 H21 H 0 0 N N N N N N -8.452 -8.436 65.442 -5.120 -5.275 -0.073 H231 A1L7G 43 
# 
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 
A1L7G C14 C12  SING N N 1  
A1L7G C14 C15  SING N N 2  
A1L7G C03 C02  DOUB Y N 3  
A1L7G C03 C04  SING Y N 4  
A1L7G N17 C20  SING N N 5  
A1L7G N17 C15  SING N N 6  
A1L7G C07 C04  DOUB Y N 7  
A1L7G C07 C08  SING Y N 8  
A1L7G C02 C01  SING Y N 9  
A1L7G C12 O13  DOUB N N 10 
A1L7G C12 N11  SING N N 11 
A1L7G N11 C08  SING N N 12 
A1L7G C20 C21  SING N N 13 
A1L7G C04 C05  SING Y N 14 
A1L7G C15 C16  SING N N 15 
A1L7G C08 C09  DOUB Y N 16 
A1L7G C21 C22  SING N N 17 
A1L7G O19 C16  DOUB N N 18 
A1L7G C01 C06  DOUB Y N 19 
A1L7G C16 O18  SING N N 20 
A1L7G C05 C06  SING Y N 21 
A1L7G C05 C10  DOUB Y N 22 
A1L7G C09 C10  SING Y N 23 
A1L7G C22 O23  SING N N 24 
A1L7G C10 H101 SING N N 25 
A1L7G C15 H151 SING N N 26 
A1L7G C20 H202 SING N N 27 
A1L7G C20 H201 SING N N 28 
A1L7G C21 H212 SING N N 29 
A1L7G C21 H211 SING N N 30 
A1L7G C22 H221 SING N N 31 
A1L7G C22 H222 SING N N 32 
A1L7G C01 H011 SING N N 33 
A1L7G C02 H021 SING N N 34 
A1L7G C03 H031 SING N N 35 
A1L7G C06 H061 SING N N 36 
A1L7G C07 H071 SING N N 37 
A1L7G C09 H091 SING N N 38 
A1L7G C14 H142 SING N N 39 
A1L7G C14 H141 SING N N 40 
A1L7G N11 H111 SING N N 41 
A1L7G N17 H172 SING N N 42 
A1L7G O18 H2   SING N N 43 
A1L7G O23 H231 SING N N 44 
# 
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 
A1L7G InChI            InChI                1.06  "InChI=1S/C17H20N2O4/c20-9-3-8-18-15(17(22)23)11-16(21)19-14-7-6-12-4-1-2-5-13(12)10-14/h1-2,4-7,10,15,18,20H,3,8-9,11H2,(H,19,21)(H,22,23)/t15-/m0/s1" 
A1L7G InChIKey         InChI                1.06  XGSOJHFXQLOTSQ-HNNXBMFYSA-N                                                                                                                             
A1L7G SMILES_CANONICAL CACTVS               3.385 "OCCCN[C@@H](CC(=O)Nc1ccc2ccccc2c1)C(O)=O"                                                                                                              
A1L7G SMILES           CACTVS               3.385 "OCCCN[CH](CC(=O)Nc1ccc2ccccc2c1)C(O)=O"                                                                                                                
A1L7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)NC(=O)C[C@@H](C(=O)O)NCCCO"                                                                                                            
A1L7G SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)NC(=O)CC(C(=O)O)NCCCO"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L7G 
_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~{S})-4-(naphthalen-2-ylamino)-4-oxidanylidene-2-(3-oxidanylpropylamino)butanoic 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 
A1L7G "Create component"   2025-02-04 PDBJ 
A1L7G "Modify coordinates" 2025-09-04 PDBJ 
A1L7G "Modify descriptor"  2025-09-04 PDBJ 
A1L7G "Initial release"    2025-10-22 RCSB 
# 
