data_MFW # _chem_comp.id MFW _chem_comp.name cyclopentanone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-13 _chem_comp.pdbx_modified_date 2014-01-17 _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 84.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFW _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 4J61 _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 MFW C1 C1 C 0 1 N N N -39.576 -2.069 -9.183 1.423 0.760 -0.293 C1 MFW 1 MFW O1 O1 O 0 1 N N N -38.573 1.316 -9.615 -2.057 -0.001 -0.087 O1 MFW 2 MFW C2 C2 C 0 1 N N N -39.864 -1.468 -7.833 1.491 -0.723 0.152 C2 MFW 3 MFW C3 C3 C 0 1 N N N -39.383 -0.041 -7.879 0.044 -1.227 -0.027 C3 MFW 4 MFW C4 C4 C 0 1 N N N -38.600 0.023 -9.136 -0.854 -0.008 0.024 C4 MFW 5 MFW C5 C5 C 0 1 N N N -39.322 -0.831 -10.065 0.037 1.202 0.238 C5 MFW 6 MFW H1 H1 H 0 1 N N N -40.437 -2.647 -9.551 2.220 1.341 0.171 H1 MFW 7 MFW H2 H2 H 0 1 N N N -38.688 -2.717 -9.146 1.469 0.841 -1.379 H2 MFW 8 MFW H4 H4 H 0 1 N N N -40.944 -1.497 -7.629 2.174 -1.284 -0.486 H4 MFW 9 MFW H5 H5 H 0 1 N N N -39.328 -2.023 -7.049 1.798 -0.795 1.196 H5 MFW 10 MFW H6 H6 H 0 1 N N N -38.749 0.188 -7.010 -0.060 -1.726 -0.990 H6 MFW 11 MFW H7 H7 H 0 1 N N N -40.231 0.659 -7.909 -0.214 -1.914 0.779 H7 MFW 12 MFW H9 H9 H 0 1 N N N -38.711 -1.080 -10.945 0.097 1.447 1.299 H9 MFW 13 MFW H10 H10 H 0 1 N N N -40.264 -0.367 -10.392 -0.335 2.054 -0.330 H10 MFW 14 # 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 MFW C5 C1 SING N N 1 MFW C5 C4 SING N N 2 MFW O1 C4 DOUB N N 3 MFW C1 C2 SING N N 4 MFW C4 C3 SING N N 5 MFW C3 C2 SING N N 6 MFW C1 H1 SING N N 7 MFW C1 H2 SING N N 8 MFW C2 H4 SING N N 9 MFW C2 H5 SING N N 10 MFW C3 H6 SING N N 11 MFW C3 H7 SING N N 12 MFW C5 H9 SING N N 13 MFW C5 H10 SING N N 14 # 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 MFW SMILES ACDLabs 12.01 O=C1CCCC1 MFW InChI InChI 1.03 InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 MFW InChIKey InChI 1.03 BGTOWKSIORTVQH-UHFFFAOYSA-N MFW SMILES_CANONICAL CACTVS 3.370 O=C1CCCC1 MFW SMILES CACTVS 3.370 O=C1CCCC1 MFW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(=O)C1" MFW SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(=O)C1" # 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 MFW "SYSTEMATIC NAME" ACDLabs 12.01 cyclopentanone MFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 cyclopentanone # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MFW "Create component" 2013-02-13 RCSB MFW "Initial release" 2014-01-22 RCSB #