data_NPC # _chem_comp.id NPC _chem_comp.name "4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 309.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A6V _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 NPC C1 C1 C 0 1 Y N N 7.066 12.390 0.362 2.779 0.860 0.709 C1 NPC 1 NPC C2 C2 C 0 1 Y N N 5.994 12.297 1.237 3.501 -0.319 0.692 C2 NPC 2 NPC C3 C3 C 0 1 Y N N 5.501 11.022 1.613 4.734 -0.367 0.072 C3 NPC 3 NPC N3 N3 N 1 1 N N N 4.382 11.172 2.548 5.506 -1.630 0.054 N3 NPC 4 NPC O3A O3A O -1 1 N N N 3.815 12.287 2.435 5.053 -2.628 0.586 O3A NPC 5 NPC O3B O3B O 0 1 N N N 4.138 10.161 3.236 6.593 -1.672 -0.493 O3B NPC 6 NPC C4 C4 C 0 1 Y N N 6.047 9.848 1.081 5.254 0.772 -0.525 C4 NPC 7 NPC O4 O4 O 0 1 N N N 5.702 8.492 1.320 6.469 0.729 -1.131 O4 NPC 8 NPC C5 C5 C 0 1 Y N N 7.127 9.952 0.213 4.528 1.955 -0.506 C5 NPC 9 NPC C6 C6 C 0 1 Y N N 7.629 11.221 -0.147 3.293 1.996 0.110 C6 NPC 10 NPC C7 C7 C 0 1 N N N 7.601 13.662 -0.072 1.431 0.908 1.381 C7 NPC 11 NPC C8 C8 C 0 1 N N N 7.015 14.874 0.604 0.359 0.560 0.382 C8 NPC 12 NPC O8 O8 O 0 1 N N N 5.905 15.337 0.954 0.660 0.299 -0.764 O8 NPC 13 NPC N9 N9 N 0 1 N N N 8.031 15.689 0.922 -0.934 0.539 0.760 N9 NPC 14 NPC C10 C10 C 0 1 N N N 9.267 15.118 0.613 -1.977 0.201 -0.212 C10 NPC 15 NPC C11 C11 C 0 1 N N N 10.492 15.968 0.330 -3.345 0.249 0.471 C11 NPC 16 NPC C12 C12 C 0 1 N N N 11.335 15.578 -0.998 -4.434 -0.104 -0.544 C12 NPC 17 NPC C13 C13 C 0 1 N N N 12.876 15.523 -0.709 -5.803 -0.056 0.138 C13 NPC 18 NPC C14 C14 C 0 1 N N N 13.689 15.961 -1.941 -6.892 -0.409 -0.877 C14 NPC 19 NPC C15 C15 C 0 1 N N N 15.131 16.443 -1.864 -8.240 -0.361 -0.205 C15 NPC 20 NPC O15 O15 O 0 1 N N N 15.422 17.545 -2.013 -8.322 -0.071 0.977 O15 NPC 21 NPC O16 O16 O -1 1 N N N 15.907 15.479 -1.513 -9.248 -0.612 -0.843 O16 NPC 22 NPC H2 H2 H 0 1 N N N 5.540 13.223 1.628 3.098 -1.205 1.161 H2 NPC 23 NPC HO4 HO4 H 0 1 N N N 6.072 7.695 0.958 7.125 0.957 -0.459 HO4 NPC 24 NPC H5 H5 H 0 1 N N N 7.583 9.031 -0.188 4.929 2.842 -0.973 H5 NPC 25 NPC H6 H6 H 0 1 N N N 8.481 11.301 -0.842 2.727 2.916 0.125 H6 NPC 26 NPC H71 1H7 H 0 1 N N N 8.711 13.665 0.032 1.409 0.191 2.202 H71 NPC 27 NPC H72 2H7 H 0 1 N N N 7.506 13.758 -1.178 1.254 1.911 1.770 H72 NPC 28 NPC HN9 HN9 H 0 1 N N N 7.885 16.608 1.338 -1.175 0.748 1.677 HN9 NPC 29 NPC H101 1H10 H 0 0 N N N 9.527 14.405 1.430 -1.955 0.917 -1.033 H101 NPC 30 NPC H102 2H10 H 0 0 N N N 9.119 14.433 -0.254 -1.800 -0.802 -0.600 H102 NPC 31 NPC H111 1H11 H 0 0 N N N 10.205 17.044 0.293 -3.368 -0.468 1.292 H111 NPC 32 NPC H112 2H11 H 0 0 N N N 11.165 15.969 1.218 -3.522 1.252 0.859 H112 NPC 33 NPC H121 1H12 H 0 0 N N N 10.970 14.624 -1.446 -4.412 0.613 -1.365 H121 NPC 34 NPC H122 2H12 H 0 0 N N N 11.103 16.266 -1.843 -4.257 -1.107 -0.933 H122 NPC 35 NPC H131 1H13 H 0 0 N N N 13.145 16.119 0.193 -5.825 -0.772 0.959 H131 NPC 36 NPC H132 2H13 H 0 0 N N N 13.189 14.516 -0.347 -5.980 0.947 0.526 H132 NPC 37 NPC H141 1H14 H 0 0 N N N 13.659 15.120 -2.673 -6.869 0.308 -1.698 H141 NPC 38 NPC H142 2H14 H 0 0 N N N 13.101 16.753 -2.460 -6.715 -1.412 -1.266 H142 NPC 39 # 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 NPC C1 C2 DOUB Y N 1 NPC C1 C6 SING Y N 2 NPC C1 C7 SING N N 3 NPC C2 C3 SING Y N 4 NPC C2 H2 SING N N 5 NPC C3 N3 SING N N 6 NPC C3 C4 DOUB Y N 7 NPC N3 O3A SING N N 8 NPC N3 O3B DOUB N N 9 NPC C4 O4 SING N N 10 NPC C4 C5 SING Y N 11 NPC O4 HO4 SING N N 12 NPC C5 C6 DOUB Y N 13 NPC C5 H5 SING N N 14 NPC C6 H6 SING N N 15 NPC C7 C8 SING N N 16 NPC C7 H71 SING N N 17 NPC C7 H72 SING N N 18 NPC C8 O8 DOUB N N 19 NPC C8 N9 SING N N 20 NPC N9 C10 SING N N 21 NPC N9 HN9 SING N N 22 NPC C10 C11 SING N N 23 NPC C10 H101 SING N N 24 NPC C10 H102 SING N N 25 NPC C11 C12 SING N N 26 NPC C11 H111 SING N N 27 NPC C11 H112 SING N N 28 NPC C12 C13 SING N N 29 NPC C12 H121 SING N N 30 NPC C12 H122 SING N N 31 NPC C13 C14 SING N N 32 NPC C13 H131 SING N N 33 NPC C13 H132 SING N N 34 NPC C14 C15 SING N N 35 NPC C14 H141 SING N N 36 NPC C14 H142 SING N N 37 NPC C15 O15 DOUB N N 38 NPC C15 O16 SING N N 39 # 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 NPC SMILES ACDLabs 10.04 "O=[N+]([O-])c1cc(ccc1O)CC(=O)NCCCCCC([O-])=O" NPC SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O" NPC SMILES CACTVS 3.341 "Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O" NPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O" NPC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O" NPC InChI InChI 1.03 "InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1" NPC InChIKey InChI 1.03 XAYGJFACOIKJCT-UHFFFAOYSA-M # 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 NPC "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoate" NPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[2-(4-hydroxy-3-nitro-phenyl)ethanoylamino]hexanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NPC "Create component" 1999-07-08 RCSB NPC "Modify descriptor" 2011-06-04 RCSB #