data_0RY # _chem_comp.id 0RY _chem_comp.name "(2Z)-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 0RY _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 4F1L _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 0RY OAB OAB O 0 1 N N N 2.976 12.689 4.976 2.777 -0.616 -1.204 OAB DRG 1 0RY CAM CAM C 0 1 N N N 4.058 13.323 5.063 3.750 -0.691 -0.481 CAM DRG 2 0RY OAE OAE O 0 1 N N N 4.345 14.016 6.068 4.696 -1.621 -0.719 OAE DRG 3 0RY CAF CAF C 0 1 N N N 4.946 13.441 3.965 3.899 0.241 0.653 CAF DRG 4 0RY CAG CAG C 0 1 N N N 4.978 12.821 2.697 2.897 1.075 0.973 CAG DRG 5 0RY CAO CAO C 0 1 N N N 4.144 11.839 2.107 1.507 0.731 0.614 CAO DRG 6 0RY OAD OAD O 0 1 N N N 4.528 11.405 1.026 1.225 -0.409 0.301 OAD DRG 7 0RY NAL NAL N 0 1 N N N 3.000 11.466 2.695 0.551 1.680 0.634 NAL DRG 8 0RY CAP CAP C 0 1 Y N N 2.233 10.419 2.369 -0.742 1.380 0.196 CAP DRG 9 0RY CAK CAK C 0 1 Y N N 1.868 9.963 1.095 -1.281 0.124 0.435 CAK DRG 10 0RY CAI CAI C 0 1 Y N N 1.826 9.685 3.489 -1.490 2.341 -0.474 CAI DRG 11 0RY CAH CAH C 0 1 Y N N 1.097 8.532 3.315 -2.769 2.048 -0.909 CAH DRG 12 0RY CAJ CAJ C 0 1 Y N N 0.731 8.089 2.038 -3.312 0.800 -0.681 CAJ DRG 13 0RY CAQ CAQ C 0 1 Y N N 1.105 8.799 0.914 -2.571 -0.170 -0.004 CAQ DRG 14 0RY CAN CAN C 0 1 N N N 0.668 8.248 -0.492 -3.153 -1.507 0.246 CAN DRG 15 0RY OAC OAC O 0 1 N N N -0.472 7.799 -0.640 -2.506 -2.350 0.836 OAC DRG 16 0RY NAA NAA N 0 1 N N N 1.487 8.440 -1.518 -4.400 -1.789 -0.179 NAA DRG 17 0RY H1 H1 H 0 1 N N N 3.636 13.968 6.699 4.556 -2.206 -1.476 H1 DRG 18 0RY H2 H2 H 0 1 N N N 5.753 14.139 4.130 4.815 0.252 1.225 H2 DRG 19 0RY H3 H3 H 0 1 N N N 5.784 13.156 2.061 3.108 1.997 1.493 H3 DRG 20 0RY H4 H4 H 0 1 N N N 2.686 12.030 3.459 0.760 2.572 0.952 H4 DRG 21 0RY H5 H5 H 0 1 N N N 2.183 10.524 0.227 -0.703 -0.623 0.959 H5 DRG 22 0RY H6 H6 H 0 1 N N N 2.083 10.022 4.483 -1.071 3.320 -0.655 H6 DRG 23 0RY H7 H7 H 0 1 N N N 0.801 7.957 4.180 -3.346 2.799 -1.428 H7 DRG 24 0RY H8 H8 H 0 1 N N N 0.151 7.184 1.931 -4.312 0.576 -1.022 H8 DRG 25 0RY H9 H9 H 0 1 N N N 1.186 8.219 -2.446 -4.916 -1.116 -0.649 H9 DRG 26 0RY H10 H10 H 0 1 N N N 2.405 8.806 -1.363 -4.782 -2.666 -0.015 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 0RY NAA CAN SING N N 1 0RY OAC CAN DOUB N N 2 0RY CAN CAQ SING N N 3 0RY CAQ CAK DOUB Y N 4 0RY CAQ CAJ SING Y N 5 0RY OAD CAO DOUB N N 6 0RY CAK CAP SING Y N 7 0RY CAJ CAH DOUB Y N 8 0RY CAO NAL SING N N 9 0RY CAO CAG SING N N 10 0RY CAP NAL SING N N 11 0RY CAP CAI DOUB Y N 12 0RY CAG CAF DOUB N Z 13 0RY CAH CAI SING Y N 14 0RY CAF CAM SING N N 15 0RY OAB CAM DOUB N N 16 0RY CAM OAE SING N N 17 0RY OAE H1 SING N N 18 0RY CAF H2 SING N N 19 0RY CAG H3 SING N N 20 0RY NAL H4 SING N N 21 0RY CAK H5 SING N N 22 0RY CAI H6 SING N N 23 0RY CAH H7 SING N N 24 0RY CAJ H8 SING N N 25 0RY NAA H9 SING N N 26 0RY 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 0RY SMILES ACDLabs 12.01 "O=C(Nc1cc(ccc1)C(=O)N)/C=C\C(=O)O" 0RY 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-" 0RY InChIKey InChI 1.03 GNFSYBNDPOBXLJ-PLNGDYQASA-N 0RY SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1cccc(NC(=O)\C=C/C(O)=O)c1" 0RY SMILES CACTVS 3.370 "NC(=O)c1cccc(NC(=O)C=CC(O)=O)c1" 0RY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)/C=C\C(=O)O)C(=O)N" 0RY 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 0RY "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid" 0RY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-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 0RY "Create component" 2012-05-11 RCSB 0RY "Initial release" 2012-08-31 RCSB #