data_23N # _chem_comp.id 23N _chem_comp.name "(2R)-2-benzyl-3-nitropropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-03 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 209.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 23N _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 2RFH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 23N CAH CAH C 0 1 Y N N 9.481 -10.073 20.323 -1.641 1.633 0.336 CAH 23N 1 23N CAF CAF C 0 1 Y N N 8.325 -9.372 19.980 -2.968 1.791 0.688 CAF 23N 2 23N CAE CAE C 0 1 Y N N 7.387 -9.052 20.968 -3.910 0.873 0.262 CAE 23N 3 23N CAG CAG C 0 1 Y N N 7.626 -9.438 22.287 -3.524 -0.203 -0.516 CAG 23N 4 23N CAI CAI C 0 1 Y N N 8.786 -10.129 22.629 -2.197 -0.361 -0.868 CAI 23N 5 23N CAM CAM C 0 1 Y N N 9.712 -10.454 21.642 -1.255 0.557 -0.441 CAM 23N 6 23N CAJ CAJ C 0 1 N N N 10.997 -11.185 22.018 0.192 0.388 -0.829 CAJ 23N 7 23N CAN CAN C 0 1 N N R 11.993 -10.056 22.386 0.910 -0.448 0.232 CAN 23N 8 23N CAL CAL C 0 1 N N N 12.372 -10.018 23.886 0.336 -1.842 0.248 CAL 23N 9 23N OAD OAD O 0 1 N N N 12.249 -8.902 24.401 0.038 -2.383 -0.790 OAD 23N 10 23N OAA OAA O 0 1 N N N 12.762 -11.054 24.483 0.157 -2.481 1.414 OAA 23N 11 23N CAK CAK C 0 1 N N N 13.213 -9.933 21.460 2.403 -0.515 -0.096 CAK 23N 12 23N NAO NAO N 1 1 N N N 13.785 -8.583 21.685 2.988 0.823 0.017 NAO 23N 13 23N OAC OAC O -1 1 N N N 14.805 -8.627 22.694 2.739 1.517 0.986 OAC 23N 14 23N OAB OAB O 0 1 N N N 14.358 -7.968 20.507 3.725 1.242 -0.859 OAB 23N 15 23N HAH HAH H 0 1 N N N 10.203 -10.322 19.559 -0.906 2.352 0.665 HAH 23N 16 23N HAF HAF H 0 1 N N N 8.154 -9.077 18.955 -3.270 2.631 1.295 HAF 23N 17 23N HAE HAE H 0 1 N N N 6.488 -8.512 20.712 -4.947 0.996 0.537 HAE 23N 18 23N HAG HAG H 0 1 N N N 6.903 -9.198 23.052 -4.260 -0.921 -0.848 HAG 23N 19 23N HAI HAI H 0 1 N N N 8.966 -10.411 23.656 -1.895 -1.201 -1.475 HAI 23N 20 23N HAJ1 1HAJ H 0 0 N N N 10.834 -11.863 22.869 0.253 -0.118 -1.792 HAJ1 23N 21 23N HAJ2 2HAJ H 0 0 N N N 11.370 -11.818 21.200 0.665 1.367 -0.902 HAJ2 23N 22 23N HAN HAN H 0 1 N N N 11.412 -9.141 22.197 0.774 0.012 1.211 HAN 23N 23 23N HOAA HOAA H 0 0 N N N 12.947 -10.846 25.391 -0.214 -3.373 1.373 HOAA 23N 24 23N HAK1 1HAK H 0 0 N N N 12.910 -10.051 20.409 2.899 -1.189 0.603 HAK1 23N 25 23N HAK2 2HAK H 0 0 N N N 13.954 -10.716 21.678 2.535 -0.885 -1.113 HAK2 23N 26 # 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 23N CAF CAH DOUB Y N 1 23N CAF CAE SING Y N 2 23N CAH CAM SING Y N 3 23N OAB NAO DOUB N N 4 23N CAE CAG DOUB Y N 5 23N CAK NAO SING N N 6 23N CAK CAN SING N N 7 23N CAM CAJ SING N N 8 23N CAM CAI DOUB Y N 9 23N NAO OAC SING N N 10 23N CAJ CAN SING N N 11 23N CAG CAI SING Y N 12 23N CAN CAL SING N N 13 23N CAL OAD DOUB N N 14 23N CAL OAA SING N N 15 23N CAH HAH SING N N 16 23N CAF HAF SING N N 17 23N CAE HAE SING N N 18 23N CAG HAG SING N N 19 23N CAI HAI SING N N 20 23N CAJ HAJ1 SING N N 21 23N CAJ HAJ2 SING N N 22 23N CAN HAN SING N N 23 23N OAA HOAA SING N N 24 23N CAK HAK1 SING N N 25 23N CAK HAK2 SING N N 26 # 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 23N SMILES ACDLabs 10.04 "[O-][N+](=O)CC(C(=O)O)Cc1ccccc1" 23N SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O" 23N SMILES CACTVS 3.341 "OC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O" 23N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)O" 23N SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)O" 23N InChI InChI 1.03 "InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1" 23N InChIKey InChI 1.03 GCXOTBPCUQHSAO-SECBINFHSA-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 23N "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-benzyl-3-nitropropanoic acid" 23N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(nitromethyl)-3-phenyl-propanoic 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 23N "Create component" 2007-10-03 PDBJ 23N "Modify aromatic_flag" 2011-06-04 RCSB 23N "Modify descriptor" 2011-06-04 RCSB #