data_GB5 # _chem_comp.id GB5 _chem_comp.name "(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-CHLOROCINNAMYLHYDROXAMATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-05 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 197.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GB5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GB5 O12 O12 O 0 1 N N N 34.779 27.399 11.121 2.112 -0.993 -4.405 O12 GB5 1 GB5 C11 C11 C 0 1 N N N 34.459 28.190 11.999 1.025 -0.843 -3.857 C11 GB5 2 GB5 N13 N13 N 0 1 N N N 34.432 27.773 13.280 -0.173 -0.658 -4.499 N13 GB5 3 GB5 O14 O14 O 0 1 N N N 34.612 26.421 13.623 -0.119 -0.645 -5.900 O14 GB5 4 GB5 C10 C10 C 0 1 N N N 33.991 29.573 11.644 0.862 -0.834 -2.377 C10 GB5 5 GB5 C9 C9 C 0 1 N N N 33.772 29.902 10.352 1.929 -1.015 -1.566 C9 GB5 6 GB5 C1 C1 C 0 1 Y N N 33.258 31.211 9.824 1.885 -1.036 -0.112 C1 GB5 7 GB5 C2 C2 C 0 1 Y N N 32.940 32.323 10.612 0.807 -0.463 0.561 C2 GB5 8 GB5 C3 C3 C 0 1 Y N N 32.451 33.501 10.022 0.764 -0.484 1.955 C3 GB5 9 GB5 C4 C4 C 0 1 Y N N 32.263 33.604 8.638 1.800 -1.079 2.676 C4 GB5 10 GB5 CL1 CL1 CL 0 0 N N N 31.742 34.885 8.021 1.747 -1.105 4.395 CL1 GB5 11 GB5 C5 C5 C 0 1 Y N N 32.570 32.493 7.855 2.878 -1.652 2.002 C5 GB5 12 GB5 C6 C6 C 0 1 Y N N 33.055 31.321 8.442 2.921 -1.631 0.608 C6 GB5 13 GB5 HN13 HN13 H 0 0 N N N 34.280 28.443 14.007 -1.043 -0.539 -3.993 HN13 GB5 14 GB5 HO14 HO14 H 0 0 N N N 34.653 25.896 12.832 -0.347 -1.572 -6.089 HO14 GB5 15 GB5 H10 H10 H 0 1 N N N 33.830 30.304 12.422 -0.136 -0.690 -1.977 H10 GB5 16 GB5 H9 H9 H 0 1 N N N 33.990 29.140 9.618 2.912 -1.181 -2.021 H9 GB5 17 GB5 H2 H2 H 0 1 N N N 33.072 32.275 11.683 -0.008 0.004 0.013 H2 GB5 18 GB5 H3 H3 H 0 1 N N N 32.215 34.347 10.651 -0.083 -0.034 2.467 H3 GB5 19 GB5 H5 H5 H 0 1 N N N 32.432 32.538 6.785 3.693 -2.118 2.551 H5 GB5 20 GB5 H6 H6 H 0 1 N N N 33.280 30.474 7.811 3.768 -2.082 0.097 H6 GB5 21 # # 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 GB5 O12 C11 DOUB N N 1 GB5 C11 C10 SING N N 2 GB5 C11 N13 SING N N 3 GB5 N13 O14 SING N N 4 GB5 N13 HN13 SING N N 5 GB5 O14 HO14 SING N N 6 GB5 C10 C9 DOUB N E 7 GB5 C10 H10 SING N N 8 GB5 C9 C1 SING N N 9 GB5 C9 H9 SING N N 10 GB5 C1 C6 SING Y N 11 GB5 C1 C2 DOUB Y N 12 GB5 C2 C3 SING Y N 13 GB5 C2 H2 SING N N 14 GB5 C3 C4 DOUB Y N 15 GB5 C3 H3 SING N N 16 GB5 C4 C5 SING Y N 17 GB5 C4 CL1 SING N N 18 GB5 C5 C6 DOUB Y N 19 GB5 C5 H5 SING N N 20 GB5 C6 H6 SING N N 21 # # 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 GB5 SMILES ACDLabs 10.04 "Clc1ccc(/C=C/C(=O)NO)cc1" GB5 SMILES_CANONICAL CACTVS 3.341 "ONC(=O)\C=C\c1ccc(Cl)cc1" GB5 SMILES CACTVS 3.341 "ONC(=O)C=Cc1ccc(Cl)cc1" GB5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1\C=C\C(=O)NO)Cl" GB5 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C=CC(=O)NO)Cl" GB5 InChI InChI 1.03 "InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+" GB5 InChIKey InChI 1.03 YPYUWBDOEMPXSK-ZZXKWVIFSA-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 GB5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide" GB5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-(4-chlorophenyl)-N-hydroxy-prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GB5 "Create component" 2006-10-05 RCSB GB5 "Modify descriptor" 2011-06-04 RCSB GB5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GB5 _pdbx_chem_comp_synonyms.name 4-CHLOROCINNAMYLHYDROXAMATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##