data_FBM # _chem_comp.id FBM _chem_comp.name N-hydroxycyclohex-1-ene-1-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms cyclohexenylhydroxamate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 141.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBM _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 6CSP _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 FBM C10 C1 C 0 1 N N N 29.974 -3.173 -7.844 0.705 1.278 -0.055 C10 FBM 1 FBM C02 C2 C 0 1 N N N 27.730 -2.854 -6.855 -1.250 -0.358 0.006 C02 FBM 2 FBM C05 C3 C 0 1 N N N 28.567 -3.575 -7.859 0.205 -0.136 0.005 C05 FBM 3 FBM C06 C4 C 0 1 N N N 28.085 -4.474 -8.757 0.992 -1.189 0.056 C06 FBM 4 FBM C07 C5 C 0 1 N N N 29.008 -5.160 -9.708 2.491 -1.111 0.070 C07 FBM 5 FBM C08 C6 C 0 1 N N N 30.155 -4.277 -10.143 2.951 0.269 -0.404 C08 FBM 6 FBM C09 C7 C 0 1 N N N 30.885 -3.705 -8.934 2.172 1.333 0.374 C09 FBM 7 FBM N03 N1 N 0 1 N N N 26.415 -2.813 -7.115 -2.091 0.694 -0.045 N03 FBM 8 FBM O01 O1 O 0 1 N N N 28.157 -2.285 -5.831 -1.692 -1.489 0.054 O01 FBM 9 FBM O04 O2 O 0 1 N N N 25.596 -2.127 -6.236 -3.491 0.481 -0.044 O04 FBM 10 FBM H1 H1 H 0 1 N N N 30.395 -3.497 -6.881 0.612 1.651 -1.075 H1 FBM 11 FBM H2 H2 H 0 1 N N N 30.000 -2.075 -7.905 0.109 1.900 0.612 H2 FBM 12 FBM H4 H3 H 0 1 N N N 27.028 -4.693 -8.783 0.533 -2.166 0.089 H4 FBM 13 FBM H6 H4 H 0 1 N N N 28.437 -5.460 -10.599 2.852 -1.283 1.084 H6 FBM 14 FBM H7 H5 H 0 1 N N N 29.419 -6.055 -9.217 2.899 -1.873 -0.593 H7 FBM 15 FBM H9 H6 H 0 1 N N N 30.860 -4.871 -10.743 4.018 0.384 -0.215 H9 FBM 16 FBM H8 H7 H 0 1 N N N 29.762 -3.449 -10.752 2.751 0.376 -1.470 H8 FBM 17 FBM H11 H8 H 0 1 N N N 31.510 -4.500 -8.502 2.580 2.320 0.152 H11 FBM 18 FBM H10 H9 H 0 1 N N N 31.527 -2.881 -9.278 2.248 1.134 1.443 H10 FBM 19 FBM H12 H10 H 0 1 N N N 26.037 -3.266 -7.922 -1.738 1.596 -0.083 H12 FBM 20 FBM H13 H11 H 0 1 N N N 26.120 -1.767 -5.530 -4.013 1.294 -0.083 H13 FBM 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 FBM C08 C07 SING N N 1 FBM C08 C09 SING N N 2 FBM C07 C06 SING N N 3 FBM C09 C10 SING N N 4 FBM C06 C05 DOUB N N 5 FBM C05 C10 SING N N 6 FBM C05 C02 SING N N 7 FBM N03 C02 SING N N 8 FBM N03 O04 SING N N 9 FBM C02 O01 DOUB N N 10 FBM C10 H1 SING N N 11 FBM C10 H2 SING N N 12 FBM C06 H4 SING N N 13 FBM C07 H6 SING N N 14 FBM C07 H7 SING N N 15 FBM C08 H9 SING N N 16 FBM C08 H8 SING N N 17 FBM C09 H11 SING N N 18 FBM C09 H10 SING N N 19 FBM N03 H12 SING N N 20 FBM O04 H13 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 FBM SMILES ACDLabs 12.01 "C1C(C(=O)NO)=CCCC1" FBM InChI InChI 1.03 "InChI=1S/C7H11NO2/c9-7(8-10)6-4-2-1-3-5-6/h4,10H,1-3,5H2,(H,8,9)" FBM InChIKey InChI 1.03 NMUKJRPCVOESRU-UHFFFAOYSA-N FBM SMILES_CANONICAL CACTVS 3.385 "ONC(=O)C1=CCCCC1" FBM SMILES CACTVS 3.385 "ONC(=O)C1=CCCCC1" FBM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(=CC1)C(=O)NO" FBM SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(=CC1)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 FBM "SYSTEMATIC NAME" ACDLabs 12.01 N-hydroxycyclohex-1-ene-1-carboxamide FBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-oxidanylcyclohexene-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 FBM "Create component" 2018-03-22 RCSB FBM "Initial release" 2018-05-30 RCSB FBM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FBM _pdbx_chem_comp_synonyms.name cyclohexenylhydroxamate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##