data_FBJ # _chem_comp.id FBJ _chem_comp.name N-hydroxycyclopent-1-ene-1-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms cyclopentenylhydroxamate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 127.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBJ _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 6CSS _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 FBJ C02 C1 C 0 1 N N N 27.733 -2.962 -6.719 -0.977 -0.351 0.004 C02 FBJ 1 FBJ C05 C2 C 0 1 N N N 28.618 -3.864 -7.812 0.477 -0.138 -0.052 C05 FBJ 2 FBJ C06 C3 C 0 1 N N N 28.295 -4.864 -8.575 1.383 -1.107 -0.031 C06 FBJ 3 FBJ C07 C4 C 0 1 N N N 29.274 -5.161 -9.750 2.780 -0.537 -0.104 C07 FBJ 4 FBJ C08 C5 C 0 1 N N N 30.336 -4.046 -9.602 2.616 0.959 0.253 C08 FBJ 5 FBJ C09 C6 C 0 1 N N N 29.855 -3.149 -8.421 1.144 1.215 -0.147 C09 FBJ 6 FBJ N03 N1 N 0 1 N N N 26.317 -2.791 -6.907 -1.814 0.704 -0.029 N03 FBJ 7 FBJ O01 O1 O 0 1 N N N 28.276 -2.439 -5.754 -1.424 -1.480 0.075 O01 FBJ 8 FBJ O04 O2 O 0 1 N N N 25.513 -2.074 -6.077 -3.215 0.499 0.019 O04 FBJ 9 FBJ H1 H1 H 0 1 N N N 27.405 -5.452 -8.406 1.152 -2.160 0.030 H1 FBJ 10 FBJ H2 H2 H 0 1 N N N 28.760 -5.093 -10.720 3.427 -1.031 0.620 H2 FBJ 11 FBJ H3 H3 H 0 1 N N N 31.320 -4.483 -9.374 2.770 1.124 1.319 H3 FBJ 12 FBJ H4 H4 H 0 1 N N N 30.650 -3.053 -7.667 1.089 1.600 -1.165 H4 FBJ 13 FBJ H5 H5 H 0 1 N N N 29.576 -2.151 -8.789 0.678 1.913 0.549 H5 FBJ 14 FBJ H6 H6 H 0 1 N N N 25.896 -3.229 -7.701 -1.458 1.605 -0.085 H6 FBJ 15 FBJ H7 H7 H 0 1 N N N 26.031 -1.713 -5.367 -3.733 1.314 -0.010 H7 FBJ 16 FBJ H8 H8 H 0 1 N N N 29.728 -6.157 -9.645 3.184 -0.644 -1.111 H8 FBJ 17 FBJ H9 H9 H 0 1 N N N 30.402 -3.456 -10.528 3.292 1.577 -0.338 H9 FBJ 18 # # 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 FBJ C07 C08 SING N N 1 FBJ C07 C06 SING N N 2 FBJ C08 C09 SING N N 3 FBJ C06 C05 DOUB N N 4 FBJ C09 C05 SING N N 5 FBJ C05 C02 SING N N 6 FBJ N03 C02 SING N N 7 FBJ N03 O04 SING N N 8 FBJ C02 O01 DOUB N N 9 FBJ C06 H1 SING N N 10 FBJ C07 H2 SING N N 11 FBJ C08 H3 SING N N 12 FBJ C09 H4 SING N N 13 FBJ C09 H5 SING N N 14 FBJ N03 H6 SING N N 15 FBJ O04 H7 SING N N 16 FBJ C07 H8 SING N N 17 FBJ C08 H9 SING N N 18 # # 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 FBJ SMILES ACDLabs 12.01 "C(=O)(C1=CCCC1)NO" FBJ InChI InChI 1.03 "InChI=1S/C6H9NO2/c8-6(7-9)5-3-1-2-4-5/h3,9H,1-2,4H2,(H,7,8)" FBJ InChIKey InChI 1.03 RYYGSXXWQSXKRP-UHFFFAOYSA-N FBJ SMILES_CANONICAL CACTVS 3.385 "ONC(=O)C1=CCCC1" FBJ SMILES CACTVS 3.385 "ONC(=O)C1=CCCC1" FBJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC=C(C1)C(=O)NO" FBJ SMILES "OpenEye OEToolkits" 2.0.6 "C1CC=C(C1)C(=O)NO" # # 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 FBJ "SYSTEMATIC NAME" ACDLabs 12.01 N-hydroxycyclopent-1-ene-1-carboxamide FBJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-oxidanylcyclopentene-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FBJ "Create component" 2018-03-22 RCSB FBJ "Initial release" 2018-05-30 RCSB FBJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FBJ _pdbx_chem_comp_synonyms.name cyclopentenylhydroxamate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##