data_PRV # _chem_comp.id PRV _chem_comp.name "(2R)-amino(2-nitrophenyl)ethanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms "2-(NITRO)PHENYLGLYCINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-02 _chem_comp.pdbx_modified_date 2023-11-03 _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 196.160 _chem_comp.one_letter_code G _chem_comp.three_letter_code PRV _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 2X4Q _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 PRV C C C 0 1 N N N Y N Y -3.625 -38.330 24.458 -1.999 -0.068 0.461 C PRV 1 PRV N N N 0 1 N N N Y Y N -2.101 -37.496 26.241 -1.699 -1.674 -1.337 N PRV 2 PRV O O O 0 1 N N N Y N Y -2.758 -38.669 23.672 -2.701 -0.893 0.995 O PRV 3 PRV N1 N1 N 1 1 N N N N N N -4.518 -34.628 24.968 0.627 1.762 -0.296 N1 PRV 4 PRV O1 O1 O -1 1 N N N N N N -3.429 -34.798 24.443 1.377 2.704 -0.114 O1 PRV 5 PRV O2 O2 O 0 1 N N N N N N -5.164 -33.642 24.655 -0.521 1.957 -0.653 O2 PRV 6 PRV CA CA C 0 1 N N R Y N N -3.272 -37.202 25.407 -1.160 -0.449 -0.731 CA PRV 7 PRV CG CG C 0 1 Y N N N N N -4.473 -36.766 26.172 0.260 -0.691 -0.289 CG PRV 8 PRV CZ CZ C 0 1 Y N N N N N -6.719 -35.951 27.617 2.866 -1.134 0.522 CZ PRV 9 PRV CD1 CD1 C 0 1 Y N N N N N -5.032 -37.595 27.146 0.713 -1.982 -0.095 CD1 PRV 10 PRV CD2 CD2 C 0 1 Y N N N N N -5.040 -35.517 25.929 1.111 0.379 -0.083 CD2 PRV 11 PRV CE1 CE1 C 0 1 Y N N N N N -6.154 -37.195 27.864 2.016 -2.204 0.310 CE1 PRV 12 PRV CE2 CE2 C 0 1 Y N N N N N -6.161 -35.119 26.654 2.414 0.157 0.322 CE2 PRV 13 PRV OXT OXT O 0 1 N Y N Y N Y -4.646 -39.155 27.617 -1.971 1.191 0.927 OXT PRV 14 PRV H HN H 0 1 N N N Y Y N -1.288 -37.563 25.663 -1.691 -2.438 -0.678 HN PRV 15 PRV H2 HNA H 0 1 N Y N Y Y N -1.975 -36.763 26.909 -2.628 -1.519 -1.700 HNA PRV 16 PRV HA HA H 0 1 N N N Y N N -2.953 -36.340 24.804 -1.181 0.358 -1.463 HA PRV 17 PRV HZ HZ H 0 1 N N N N N N -7.589 -35.631 28.171 3.884 -1.307 0.838 HZ PRV 18 PRV HD1 HD1 H 0 1 N N N N N N -4.588 -38.559 27.345 0.050 -2.818 -0.260 HD1 PRV 19 PRV HE1 HE1 H 0 1 N N N N N N -6.583 -37.848 28.609 2.369 -3.212 0.466 HE1 PRV 20 PRV HE2 HE2 H 0 1 N N N N N N -6.602 -34.151 26.465 3.078 0.993 0.488 HE2 PRV 21 PRV HXT HOXT H 0 0 N Y N Y N Y -4.087 -39.841 27.962 -2.529 1.390 1.691 HOXT PRV 22 # 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 PRV C O DOUB N N 1 PRV C CA SING N N 2 PRV N CA SING N N 3 PRV N1 O1 SING N N 4 PRV N1 O2 DOUB N N 5 PRV N1 CD2 SING N N 6 PRV CA CG SING N N 7 PRV CG CD1 DOUB Y N 8 PRV CG CD2 SING Y N 9 PRV CZ CE1 DOUB Y N 10 PRV CZ CE2 SING Y N 11 PRV CD1 CE1 SING Y N 12 PRV CD2 CE2 DOUB Y N 13 PRV C OXT SING N N 14 PRV N H SING N N 15 PRV N H2 SING N N 16 PRV CA HA SING N N 17 PRV CZ HZ SING N N 18 PRV CD1 HD1 SING N N 19 PRV CE1 HE1 SING N N 20 PRV CE2 HE2 SING N N 21 PRV OXT HXT SING N N 22 # 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 PRV SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccccc1C(N)C(=O)O" PRV SMILES_CANONICAL CACTVS 3.352 "N[C@@H](C(O)=O)c1ccccc1[N+]([O-])=O" PRV SMILES CACTVS 3.352 "N[CH](C(O)=O)c1ccccc1[N+]([O-])=O" PRV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(c(c1)[C@H](C(=O)O)N)[N+](=O)[O-]" PRV SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(c(c1)C(C(=O)O)N)[N+](=O)[O-]" PRV InChI InChI 1.03 "InChI=1S/C8H8N2O4/c9-7(8(11)12)5-3-1-2-4-6(5)10(13)14/h1-4,7H,9H2,(H,11,12)/t7-/m1/s1" PRV InChIKey InChI 1.03 CEBXNGWSHWJBHX-SSDOTTSWSA-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 PRV "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-amino(2-nitrophenyl)ethanoic acid" PRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-amino-2-(2-nitrophenyl)ethanoic 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 PRV "Create component" 2010-02-02 EBI PRV "Modify aromatic_flag" 2011-06-04 RCSB PRV "Modify descriptor" 2011-06-04 RCSB PRV "Other modification" 2019-04-16 PDBE PRV "Modify synonyms" 2020-06-05 PDBE PRV "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PRV _pdbx_chem_comp_synonyms.name "2-(NITRO)PHENYLGLYCINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #