data_NP # _chem_comp.id NP _chem_comp.name "4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 310.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NP _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 1YUH _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 NP "C1'" "C1'" C 0 1 Y N N 50.608 27.095 -6.886 -0.861 0.704 -2.820 "C1'" NP 1 NP "C2'" "C2'" C 0 1 Y N N 50.275 28.313 -7.477 -1.994 0.100 -3.333 "C2'" NP 2 NP "C3'" "C3'" C 0 1 Y N N 49.162 29.036 -7.066 -1.949 -0.519 -4.567 "C3'" NP 3 NP "C4'" "C4'" C 0 1 Y N N 48.364 28.574 -6.034 -0.766 -0.535 -5.291 "C4'" NP 4 NP "O4'" "O4'" O 0 1 N N N 47.313 29.414 -5.717 -0.719 -1.143 -6.505 "O4'" NP 5 NP "C5'" "C5'" C 0 1 Y N N 48.691 27.346 -5.401 0.369 0.071 -4.774 "C5'" NP 6 NP "N5'" "N5'" N 1 1 N N N 47.928 26.954 -4.355 1.633 0.055 -5.544 "N5'" NP 7 NP ON1 ON1 O -1 1 N N N 48.237 25.857 -3.733 1.676 -0.489 -6.632 ON1 NP 8 NP ON2 ON2 O 0 1 N N N 46.782 27.445 -4.033 2.629 0.588 -5.089 ON2 NP 9 NP "C6'" "C6'" C 0 1 Y N N 49.816 26.613 -5.853 0.317 0.694 -3.542 "C6'" NP 10 NP C1 C1 C 0 1 N N N 51.808 26.304 -7.412 -0.913 1.379 -1.473 C1 NP 11 NP C2 C2 C 0 1 N N N 51.497 25.978 -8.866 -0.563 0.382 -0.398 C2 NP 12 NP O2 O2 O 0 1 N N N 52.706 26.198 -9.078 -0.298 -0.762 -0.696 O2 NP 13 NP N3 N3 N 0 1 N N N 51.712 25.811 -10.172 -0.545 0.764 0.894 N3 NP 14 NP C4 C4 C 0 1 N N N 50.833 25.463 -11.292 -0.205 -0.203 1.939 C4 NP 15 NP C5 C5 C 0 1 N N N 49.917 26.645 -11.748 -0.258 0.481 3.306 C5 NP 16 NP C6 C6 C 0 1 N N N 49.119 27.507 -10.725 0.096 -0.529 4.398 C6 NP 17 NP C7 C7 C 0 1 N N N 48.048 26.874 -9.809 0.044 0.155 5.764 C7 NP 18 NP C8 C8 C 0 1 N N N 46.640 26.683 -10.371 0.398 -0.856 6.856 C8 NP 19 NP C9 C9 C 0 1 N N N 46.346 25.360 -11.111 0.347 -0.181 8.202 C9 NP 20 NP O3 O3 O 0 1 N N N 45.290 24.775 -10.855 0.056 0.989 8.281 O3 NP 21 NP O4 O4 O 0 1 N N N 47.109 24.911 -11.982 0.624 -0.879 9.315 O4 NP 22 NP "H2'" "H2'" H 0 1 N N N 50.906 28.713 -8.287 -2.915 0.112 -2.769 "H2'" NP 23 NP "H3'" "H3'" H 0 1 N N N 48.909 29.987 -7.564 -2.834 -0.990 -4.967 "H3'" NP 24 NP "HO4'" "'HO4" H 0 0 N N N 46.765 29.096 -5.008 -0.948 -0.472 -7.163 "HO4'" NP 25 NP "H6'" "H6'" H 0 1 N N N 50.080 25.647 -5.391 1.201 1.166 -3.139 "H6'" NP 26 NP H11 1H1 H 0 1 N N N 52.781 26.830 -7.273 -1.917 1.764 -1.299 H11 NP 27 NP H12 2H1 H 0 1 N N N 52.050 25.405 -6.798 -0.199 2.202 -1.452 H12 NP 28 NP HN3 HN3 H 0 1 N N N 52.704 25.975 -10.340 -0.757 1.680 1.132 HN3 NP 29 NP H41 1H4 H 0 1 N N N 51.423 25.065 -12.150 0.798 -0.589 1.764 H41 NP 30 NP H42 2H4 H 0 1 N N N 50.224 24.559 -11.052 -0.919 -1.027 1.918 H42 NP 31 NP H51 1H5 H 0 1 N N N 50.534 27.336 -12.367 -1.262 0.867 3.480 H51 NP 32 NP H52 2H5 H 0 1 N N N 49.192 26.246 -12.496 0.455 1.304 3.327 H52 NP 33 NP H61 1H6 H 0 1 N N N 49.852 28.042 -10.078 1.101 -0.915 4.223 H61 NP 34 NP H62 2H6 H 0 1 N N N 48.644 28.349 -11.279 -0.617 -1.353 4.376 H62 NP 35 NP H71 1H7 H 0 1 N N N 48.424 25.895 -9.429 -0.960 0.541 5.939 H71 NP 36 NP H72 2H7 H 0 1 N N N 47.986 27.459 -8.862 0.758 0.978 5.786 H72 NP 37 NP H81 1H8 H 0 1 N N N 45.893 26.824 -9.554 1.403 -1.241 6.681 H81 NP 38 NP H82 2H8 H 0 1 N N N 46.387 27.542 -11.034 -0.315 -1.679 6.835 H82 NP 39 NP HO4 HO4 H 0 1 N N N 46.928 24.097 -12.437 0.590 -0.446 10.179 HO4 NP 40 # 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 NP "C1'" "C2'" DOUB Y N 1 NP "C1'" "C6'" SING Y N 2 NP "C1'" C1 SING N N 3 NP "C2'" "C3'" SING Y N 4 NP "C2'" "H2'" SING N N 5 NP "C3'" "C4'" DOUB Y N 6 NP "C3'" "H3'" SING N N 7 NP "C4'" "O4'" SING N N 8 NP "C4'" "C5'" SING Y N 9 NP "O4'" "HO4'" SING N N 10 NP "C5'" "N5'" SING N N 11 NP "C5'" "C6'" DOUB Y N 12 NP "N5'" ON1 SING N N 13 NP "N5'" ON2 DOUB N N 14 NP "C6'" "H6'" SING N N 15 NP C1 C2 SING N N 16 NP C1 H11 SING N N 17 NP C1 H12 SING N N 18 NP C2 O2 DOUB N N 19 NP C2 N3 SING N N 20 NP N3 C4 SING N N 21 NP N3 HN3 SING N N 22 NP C4 C5 SING N N 23 NP C4 H41 SING N N 24 NP C4 H42 SING N N 25 NP C5 C6 SING N N 26 NP C5 H51 SING N N 27 NP C5 H52 SING N N 28 NP C6 C7 SING N N 29 NP C6 H61 SING N N 30 NP C6 H62 SING N N 31 NP C7 C8 SING N N 32 NP C7 H71 SING N N 33 NP C7 H72 SING N N 34 NP C8 C9 SING N N 35 NP C8 H81 SING N N 36 NP C8 H82 SING N N 37 NP C9 O3 DOUB N N 38 NP C9 O4 SING N N 39 NP O4 HO4 SING N N 40 # 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 NP SMILES ACDLabs 10.04 "O=[N+]([O-])c1cc(ccc1O)CC(=O)NCCCCCC(=O)O" NP SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" NP SMILES CACTVS 3.341 "OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" NP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O" NP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O" NP 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)" NP InChIKey InChI 1.03 XAYGJFACOIKJCT-UHFFFAOYSA-N # 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 NP "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoic acid" NP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[2-(4-hydroxy-3-nitro-phenyl)ethanoylamino]hexanoic 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 NP "Create component" 1999-07-08 EBI NP "Modify descriptor" 2011-06-04 RCSB #