data_09V # _chem_comp.id 09V _chem_comp.name cyclopropylmethanol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-16 _chem_comp.pdbx_modified_date 2012-12-07 _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 72.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 09V _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 3UGL _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 09V O1 O1 O 0 1 N N N -9.883 -4.189 15.175 2.062 0.208 -0.179 O1 09V 1 09V C1 C1 C 0 1 N N N -10.181 -2.990 15.831 0.894 -0.382 0.397 C1 09V 2 09V C2 C2 C 0 1 N N N -11.537 -2.800 16.365 -0.330 -0.014 -0.443 C2 09V 3 09V C3 C3 C 0 1 N N N -11.509 -1.681 17.336 -1.668 -0.647 -0.057 C3 09V 4 09V C4 C4 C 0 1 N N N -12.012 -1.461 15.959 -1.415 0.836 0.222 C4 09V 5 09V H1 H1 H 0 1 N N N -8.979 -4.175 14.884 2.878 0.016 0.303 H1 09V 6 09V H2 H2 H 0 1 N N N -9.484 -2.901 16.677 1.008 -1.465 0.419 H2 09V 7 09V H3 H3 H 0 1 N N N -9.996 -2.174 15.116 0.763 -0.009 1.413 H3 09V 8 09V H4 H4 H 0 1 N N N -12.233 -3.643 16.484 -0.140 0.153 -1.504 H4 09V 9 09V H5 H5 H 0 1 N N N -10.548 -1.246 17.647 -2.358 -0.896 -0.863 H5 09V 10 09V H6 H6 H 0 1 N N N -12.208 -1.672 18.185 -1.676 -1.326 0.795 H6 09V 11 09V H7 H7 H 0 1 N N N -11.424 -0.861 15.248 -1.256 1.132 1.259 H7 09V 12 09V H8 H8 H 0 1 N N N -13.084 -1.287 15.787 -1.938 1.562 -0.400 H8 09V 13 # 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 09V O1 C1 SING N N 1 09V C1 C2 SING N N 2 09V C4 C2 SING N N 3 09V C4 C3 SING N N 4 09V C2 C3 SING N N 5 09V O1 H1 SING N N 6 09V C1 H2 SING N N 7 09V C1 H3 SING N N 8 09V C2 H4 SING N N 9 09V C3 H5 SING N N 10 09V C3 H6 SING N N 11 09V C4 H7 SING N N 12 09V C4 H8 SING N N 13 # 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 09V SMILES ACDLabs 12.01 OCC1CC1 09V InChI InChI 1.03 InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2 09V InChIKey InChI 1.03 GUDMZGLFZNLYEY-UHFFFAOYSA-N 09V SMILES_CANONICAL CACTVS 3.370 OCC1CC1 09V SMILES CACTVS 3.370 OCC1CC1 09V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C1CC1CO 09V SMILES "OpenEye OEToolkits" 1.7.6 C1CC1CO # 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 09V "SYSTEMATIC NAME" ACDLabs 12.01 cyclopropylmethanol 09V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 cyclopropylmethanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 09V "Create component" 2011-11-16 RCSB 09V "Initial release" 2012-12-07 RCSB #