data_ZNP # _chem_comp.id ZNP _chem_comp.name "(2R)-2-benzyl-3-nitropropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-06 _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 208.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZNP _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 3FOR _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 ZNP CAF CAF C 0 1 Y N N 9.820 37.671 -2.964 -2.239 -0.171 1.178 CAF ZNP 1 ZNP CAG CAG C 0 1 Y N N 9.326 36.650 -2.160 -3.433 -0.826 0.943 CAG ZNP 2 ZNP CAH CAH C 0 1 Y N N 9.048 36.893 -0.820 -4.091 -0.652 -0.261 CAH ZNP 3 ZNP CAI CAI C 0 1 Y N N 9.264 38.157 -0.283 -3.553 0.176 -1.229 CAI ZNP 4 ZNP CAJ CAJ C 0 1 Y N N 9.757 39.179 -1.087 -2.359 0.831 -0.993 CAJ ZNP 5 ZNP CAE CAE C 0 1 Y N N 10.035 38.935 -2.427 -1.701 0.656 0.210 CAE ZNP 6 ZNP CAD CAD C 0 1 N N N 10.579 40.060 -3.309 -0.399 1.370 0.468 CAD ZNP 7 ZNP CAB CAB C 0 1 N N R 9.535 40.544 -4.317 0.752 0.563 -0.136 CAB ZNP 8 ZNP CAA CAA C 0 1 N N N 10.055 40.294 -5.734 0.882 -0.771 0.603 CAA ZNP 9 ZNP NAK NAK N 1 1 N N N 10.181 38.846 -5.949 1.905 -1.593 -0.050 NAK ZNP 10 ZNP OAN OAN O -1 1 N N N 9.064 38.003 -5.705 2.734 -2.180 0.621 OAN ZNP 11 ZNP OAM OAM O 0 1 N N N 11.413 38.291 -6.392 1.925 -1.689 -1.264 OAM ZNP 12 ZNP CAC CAC C 0 1 N N N 9.273 42.039 -4.123 2.036 1.340 0.001 CAC ZNP 13 ZNP OAO OAO O 0 1 N N N 9.005 42.496 -3.013 2.232 2.019 0.987 OAO ZNP 14 ZNP NAL NAL N 0 1 N N N 9.352 42.775 -5.229 2.967 1.281 -0.972 NAL ZNP 15 ZNP HAF HAF H 0 1 N N N 10.037 37.482 -4.005 -1.727 -0.303 2.121 HAF ZNP 16 ZNP HAG HAG H 0 1 N N N 9.158 35.668 -2.577 -3.853 -1.472 1.699 HAG ZNP 17 ZNP HAH HAH H 0 1 N N N 8.664 36.100 -0.196 -5.024 -1.164 -0.445 HAH ZNP 18 ZNP HAI HAI H 0 1 N N N 9.049 38.345 0.758 -4.067 0.311 -2.169 HAI ZNP 19 ZNP HAJ HAJ H 0 1 N N N 9.924 40.161 -0.671 -1.939 1.478 -1.749 HAJ ZNP 20 ZNP HAD HAD H 0 1 N N N 10.868 40.905 -2.666 -0.430 2.358 0.009 HAD ZNP 21 ZNP HADA HADA H 0 0 N N N 11.443 39.672 -3.868 -0.247 1.473 1.542 HADA ZNP 22 ZNP HAB HAB H 0 1 N N N 8.595 39.995 -4.162 0.552 0.376 -1.191 HAB ZNP 23 ZNP HAA HAA H 0 1 N N N 9.351 40.716 -6.466 1.171 -0.586 1.638 HAA ZNP 24 ZNP HAAA HAAA H 0 0 N N N 11.036 40.775 -5.860 -0.074 -1.293 0.579 HAAA ZNP 25 ZNP HNAL HNAL H 0 0 N N N 9.578 42.190 -6.008 2.810 0.739 -1.761 HNAL ZNP 26 ZNP HNAA HNAA H 0 0 N N N 9.207 43.763 -5.275 3.793 1.782 -0.884 HNAA ZNP 27 # 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 ZNP CAF CAG DOUB Y N 1 ZNP CAF CAE SING Y N 2 ZNP CAG CAH SING Y N 3 ZNP CAH CAI DOUB Y N 4 ZNP CAI CAJ SING Y N 5 ZNP CAJ CAE DOUB Y N 6 ZNP CAE CAD SING N N 7 ZNP CAD CAB SING N N 8 ZNP CAB CAA SING N N 9 ZNP CAB CAC SING N N 10 ZNP CAA NAK SING N N 11 ZNP NAK OAN SING N N 12 ZNP NAK OAM DOUB N N 13 ZNP CAC OAO DOUB N N 14 ZNP CAC NAL SING N N 15 ZNP CAF HAF SING N N 16 ZNP CAG HAG SING N N 17 ZNP CAH HAH SING N N 18 ZNP CAI HAI SING N N 19 ZNP CAJ HAJ SING N N 20 ZNP CAD HAD SING N N 21 ZNP CAD HADA SING N N 22 ZNP CAB HAB SING N N 23 ZNP CAA HAA SING N N 24 ZNP CAA HAAA SING N N 25 ZNP NAL HNAL SING N N 26 ZNP NAL HNAA SING N N 27 # 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 ZNP SMILES ACDLabs 10.04 "[O-][N+](=O)CC(C(=O)N)Cc1ccccc1" ZNP SMILES_CANONICAL CACTVS 3.341 "NC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O" ZNP SMILES CACTVS 3.341 "NC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O" ZNP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)N" ZNP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)N" ZNP InChI InChI 1.03 "InChI=1S/C10H12N2O3/c11-10(13)9(7-12(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,11,13)/t9-/m1/s1" ZNP InChIKey InChI 1.03 JJVMCABGSUOHSC-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 ZNP "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-benzyl-3-nitropropanamide" ZNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(nitromethyl)-3-phenyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZNP "Create component" 2009-01-06 PDBJ ZNP "Modify aromatic_flag" 2011-06-04 RCSB ZNP "Modify descriptor" 2011-06-04 RCSB #