data_NPG # _chem_comp.id NPG _chem_comp.name "N-SUCCINYL PHENYLGLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-04 _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 251.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPG _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 1SJD _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 NPG O61 O61 O 0 1 N N N 9.846 20.511 50.771 1.437 0.884 4.761 O61 NPG 1 NPG O62 O62 O 0 1 N N N 9.036 21.717 52.385 0.307 -0.481 6.080 O62 NPG 2 NPG C6 C6 C 0 1 N N N 8.964 21.278 51.214 0.608 0.012 4.869 C6 NPG 3 NPG C5 C5 C 0 1 N N N 7.772 21.634 50.321 -0.087 -0.520 3.644 C5 NPG 4 NPG C4 C4 C 0 1 N N N 6.904 22.633 51.072 0.434 0.206 2.403 C4 NPG 5 NPG O31 O31 O 0 1 N N N 8.153 24.085 49.603 -1.093 -1.202 1.286 O31 NPG 6 NPG C3 C3 C 0 1 N N N 7.360 23.950 50.537 -0.261 -0.327 1.178 C3 NPG 7 NPG N1 N1 N 0 1 N N N 6.815 25.062 51.146 0.040 0.168 -0.038 N1 NPG 8 NPG O11 O11 O 0 1 N N N 5.474 25.734 48.646 -2.836 -0.062 -2.020 O11 NPG 9 NPG O12 O12 O 0 1 N N N 7.243 26.846 48.112 -1.934 1.747 -1.130 O12 NPG 10 NPG C2 C2 C 0 1 N N N 6.533 26.314 48.988 -1.883 0.455 -1.489 C2 NPG 11 NPG C1 C1 C 0 1 N N R 7.103 26.251 50.396 -0.635 -0.349 -1.229 C1 NPG 12 NPG CG CG C 0 1 Y N N 7.057 27.346 51.373 0.286 -0.244 -2.416 CG NPG 13 NPG CD1 CD1 C 0 1 Y N N 8.291 27.947 51.590 1.224 0.768 -2.475 CD1 NPG 14 NPG CD2 CD2 C 0 1 Y N N 5.939 27.675 52.147 0.189 -1.158 -3.449 CD2 NPG 15 NPG CE1 CE1 C 0 1 Y N N 8.404 28.954 52.547 2.073 0.862 -3.562 CE1 NPG 16 NPG CE2 CE2 C 0 1 Y N N 6.043 28.705 53.086 1.035 -1.062 -4.538 CE2 NPG 17 NPG CZ CZ C 0 1 Y N N 7.278 29.332 53.287 1.977 -0.052 -4.595 CZ NPG 18 NPG H62 H62 H 0 1 N N N 8.366 22.300 52.722 0.754 -0.139 6.867 H62 NPG 19 NPG H51 1H5 H 0 1 N N N 7.203 20.737 49.983 0.110 -1.588 3.549 H51 NPG 20 NPG H52 2H5 H 0 1 N N N 8.081 22.002 49.315 -1.161 -0.357 3.735 H52 NPG 21 NPG H41 1H4 H 0 1 N N N 6.948 22.543 52.183 0.237 1.274 2.497 H41 NPG 22 NPG H42 2H4 H 0 1 N N N 5.807 22.452 50.986 1.508 0.042 2.311 H42 NPG 23 NPG HN1 HN1 H 0 1 N N N 6.283 25.013 52.015 0.706 0.869 -0.124 HN1 NPG 24 NPG H12 H12 H 0 1 N N N 8.045 27.285 48.371 -2.734 2.264 -1.297 H12 NPG 25 NPG H1 H1 H 0 1 N N N 8.125 26.321 49.955 -0.904 -1.394 -1.069 H1 NPG 26 NPG HD1 HD1 H 0 1 N N N 9.172 27.628 51.008 1.299 1.482 -1.669 HD1 NPG 27 NPG HD2 HD2 H 0 1 N N N 4.989 27.130 52.019 -0.546 -1.947 -3.405 HD2 NPG 28 NPG HE1 HE1 H 0 1 N N N 9.376 29.447 52.717 2.809 1.651 -3.606 HE1 NPG 29 NPG HE2 HE2 H 0 1 N N N 5.158 29.020 53.664 0.961 -1.776 -5.345 HE2 NPG 30 NPG HZ HZ H 0 1 N N N 7.365 30.135 54.039 2.639 0.022 -5.445 HZ NPG 31 # 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 NPG O61 C6 DOUB N N 1 NPG O62 C6 SING N N 2 NPG O62 H62 SING N N 3 NPG C6 C5 SING N N 4 NPG C5 C4 SING N N 5 NPG C5 H51 SING N N 6 NPG C5 H52 SING N N 7 NPG C4 C3 SING N N 8 NPG C4 H41 SING N N 9 NPG C4 H42 SING N N 10 NPG O31 C3 DOUB N N 11 NPG C3 N1 SING N N 12 NPG N1 C1 SING N N 13 NPG N1 HN1 SING N N 14 NPG O11 C2 DOUB N N 15 NPG O12 C2 SING N N 16 NPG O12 H12 SING N N 17 NPG C2 C1 SING N N 18 NPG C1 CG SING N N 19 NPG C1 H1 SING N N 20 NPG CG CD1 DOUB Y N 21 NPG CG CD2 SING Y N 22 NPG CD1 CE1 SING Y N 23 NPG CD1 HD1 SING N N 24 NPG CD2 CE2 DOUB Y N 25 NPG CD2 HD2 SING N N 26 NPG CE1 CZ DOUB Y N 27 NPG CE1 HE1 SING N N 28 NPG CE2 CZ SING Y N 29 NPG CE2 HE2 SING N N 30 NPG CZ HZ SING N N 31 # 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 NPG SMILES ACDLabs 10.04 "O=C(O)CCC(=O)NC(C(=O)O)c1ccccc1" NPG SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCC(=O)N[C@@H](C(O)=O)c1ccccc1" NPG SMILES CACTVS 3.341 "OC(=O)CCC(=O)N[CH](C(O)=O)c1ccccc1" NPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H](C(=O)O)NC(=O)CCC(=O)O" NPG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C(=O)O)NC(=O)CCC(=O)O" NPG InChI InChI 1.03 "InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1" NPG InChIKey InChI 1.03 GQFHIYFXQQEWME-LLVKDONJSA-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 NPG "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[(R)-carboxy(phenyl)methyl]amino}-4-oxobutanoic acid" NPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(1R)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-4-oxo-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 NPG "Create component" 2004-03-04 RCSB NPG "Modify descriptor" 2011-06-04 RCSB #