data_5VQ # _chem_comp.id 5VQ _chem_comp.name 2-Propen-1-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "allyl alcohol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-11 _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 58.079 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VQ _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 5F90 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 5VQ O O1 O 0 1 N N N -20.332 13.626 50.378 1.638 -0.254 0.223 O 5VQ 1 5VQ C1 C1 C 0 1 N N N -20.140 14.631 51.399 0.516 0.501 -0.240 C1 5VQ 2 5VQ C2 C2 C 0 1 N N N -19.555 13.983 52.660 -0.709 -0.375 -0.250 C2 5VQ 3 5VQ C3 C3 C 0 1 N N N -18.391 14.834 53.189 -1.843 0.078 0.226 C3 5VQ 4 5VQ H1 H1 H 0 1 N N N -20.694 14.031 49.599 2.464 0.248 0.255 H1 5VQ 5 5VQ H2 H2 H 0 1 N N N -19.908 13.066 53.108 -0.654 -1.377 -0.650 H2 5VQ 6 5VQ H4 H4 H 0 1 N N N -17.857 14.527 54.076 -2.721 -0.550 0.218 H4 5VQ 7 5VQ H5 H5 H 0 1 N N N -18.106 15.739 52.674 -1.898 1.079 0.625 H5 5VQ 8 5VQ H7 H7 H 0 1 N N N -19.447 15.401 51.028 0.351 1.350 0.424 H7 5VQ 9 5VQ H8 H8 H 0 1 N N N -21.107 15.095 51.642 0.713 0.862 -1.250 H8 5VQ 10 # # 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 5VQ O C1 SING N N 1 5VQ C1 C2 SING N N 2 5VQ C2 C3 DOUB N N 3 5VQ O H1 SING N N 4 5VQ C2 H2 SING N N 5 5VQ C3 H4 SING N N 6 5VQ C3 H5 SING N N 7 5VQ C1 H7 SING N N 8 5VQ C1 H8 SING N N 9 # # 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 5VQ InChI InChI 1.03 "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" 5VQ InChIKey InChI 1.03 XXROGKLTLUQVRX-UHFFFAOYSA-N 5VQ SMILES_CANONICAL CACTVS 3.385 OCC=C 5VQ SMILES CACTVS 3.385 OCC=C 5VQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C=CCO 5VQ SMILES "OpenEye OEToolkits" 2.0.4 C=CCO # _pdbx_chem_comp_identifier.comp_id 5VQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier prop-2-en-1-ol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5VQ "Create component" 2015-12-11 PDBJ 5VQ "Initial release" 2016-04-06 RCSB 5VQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5VQ _pdbx_chem_comp_synonyms.name "allyl alcohol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##