data_0RZ # _chem_comp.id 0RZ _chem_comp.name "(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-11 _chem_comp.pdbx_modified_date 2012-08-31 _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 234.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RZ _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 4F1Q _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 0RZ OAB OAB O 0 1 N N N 38.919 22.064 -25.863 -5.349 0.572 0.632 OAB DRG 1 0RZ CAM CAM C 0 1 N N N 39.413 21.148 -25.163 -4.909 -0.387 0.031 CAM DRG 2 0RZ OAE OAE O 0 1 N N N 40.374 20.454 -25.586 -5.741 -1.361 -0.387 OAE DRG 3 0RZ CAF CAF C 0 1 N N N 38.828 20.890 -23.785 -3.463 -0.484 -0.247 CAF DRG 4 0RZ CAG CAG C 0 1 N N N 39.379 19.762 -22.879 -2.634 0.490 0.165 CAG DRG 5 0RZ CAO CAO C 0 1 N N N 38.767 19.515 -21.486 -1.188 0.394 -0.113 CAO DRG 6 0RZ OAD OAD O 0 1 N N N 39.204 18.635 -20.740 -0.747 -0.566 -0.715 OAD DRG 7 0RZ NAL NAL N 0 1 N N N 37.789 20.387 -21.194 -0.356 1.370 0.300 NAL DRG 8 0RZ CAP CAP C 0 1 Y N N 37.022 20.312 -20.116 1.025 1.228 0.135 CAP DRG 9 0RZ CAK CAK C 0 1 Y N N 36.322 21.476 -19.816 1.609 -0.026 0.225 CAK DRG 10 0RZ CAI CAI C 0 1 Y N N 36.780 19.151 -19.371 1.813 2.344 -0.124 CAI DRG 11 0RZ CAH CAH C 0 1 Y N N 35.879 19.192 -18.307 3.178 2.209 -0.287 CAH DRG 12 0RZ CAJ CAJ C 0 1 Y N N 35.210 20.373 -17.993 3.769 0.965 -0.195 CAJ DRG 13 0RZ CAQ CAQ C 0 1 Y N N 35.432 21.517 -18.754 2.987 -0.162 0.060 CAQ DRG 14 0RZ CAN CAN C 0 1 N N N 34.779 22.688 -18.455 3.617 -1.497 0.154 CAN DRG 15 0RZ OAC OAC O 0 1 N N N 34.395 22.913 -17.310 2.934 -2.477 0.376 OAC DRG 16 0RZ NAA NAA N 0 1 N N N 34.562 23.502 -19.481 4.949 -1.626 -0.006 NAA DRG 17 0RZ H1 H1 H 0 1 N N N 40.616 20.745 -26.457 -6.681 -1.252 -0.185 H1 DRG 18 0RZ H2 H2 H 0 1 N N N 38.013 21.504 -23.431 -3.072 -1.336 -0.781 H2 DRG 19 0RZ H3 H3 H 0 1 N N N 40.196 19.146 -23.224 -3.026 1.342 0.699 H3 DRG 20 0RZ H4 H4 H 0 1 N N N 37.629 21.141 -21.831 -0.715 2.172 0.712 H4 DRG 21 0RZ H5 H5 H 0 1 N N N 36.474 22.359 -20.418 0.998 -0.895 0.422 H5 DRG 22 0RZ H6 H6 H 0 1 N N N 37.287 18.230 -19.619 1.356 3.320 -0.198 H6 DRG 23 0RZ H7 H7 H 0 1 N N N 35.699 18.302 -17.722 3.785 3.079 -0.489 H7 DRG 24 0RZ H8 H8 H 0 1 N N N 34.521 20.401 -17.162 4.837 0.864 -0.324 H8 DRG 25 0RZ H9 H9 H 0 1 N N N 34.059 24.356 -19.344 5.494 -0.843 -0.183 H9 DRG 26 0RZ H10 H10 H 0 1 N N N 34.901 23.262 -20.390 5.362 -2.501 0.056 H10 DRG 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 0RZ OAB CAM DOUB N N 1 0RZ OAE CAM SING N N 2 0RZ CAM CAF SING N N 3 0RZ CAF CAG DOUB N E 4 0RZ CAG CAO SING N N 5 0RZ CAO NAL SING N N 6 0RZ CAO OAD DOUB N N 7 0RZ NAL CAP SING N N 8 0RZ CAP CAK DOUB Y N 9 0RZ CAP CAI SING Y N 10 0RZ CAK CAQ SING Y N 11 0RZ NAA CAN SING N N 12 0RZ CAI CAH DOUB Y N 13 0RZ CAQ CAN SING N N 14 0RZ CAQ CAJ DOUB Y N 15 0RZ CAN OAC DOUB N N 16 0RZ CAH CAJ SING Y N 17 0RZ OAE H1 SING N N 18 0RZ CAF H2 SING N N 19 0RZ CAG H3 SING N N 20 0RZ NAL H4 SING N N 21 0RZ CAK H5 SING N N 22 0RZ CAI H6 SING N N 23 0RZ CAH H7 SING N N 24 0RZ CAJ H8 SING N N 25 0RZ NAA H9 SING N N 26 0RZ NAA H10 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 0RZ SMILES ACDLabs 12.01 "O=C(Nc1cc(ccc1)C(=O)N)\C=C\C(=O)O" 0RZ InChI InChI 1.03 "InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+" 0RZ InChIKey InChI 1.03 GNFSYBNDPOBXLJ-SNAWJCMRSA-N 0RZ SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1cccc(NC(=O)/C=C/C(O)=O)c1" 0RZ SMILES CACTVS 3.370 "NC(=O)c1cccc(NC(=O)C=CC(O)=O)c1" 0RZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)/C=C/C(=O)O)C(=O)N" 0RZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)C=CC(=O)O)C(=O)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 0RZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid" 0RZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-but-2-enoic 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 0RZ "Create component" 2012-05-11 RCSB 0RZ "Initial release" 2012-08-31 RCSB #