data_23W # _chem_comp.id 23W _chem_comp.name "methyl 2-(hydroxymethyl)prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "methyl 2-(hydroxymethyl)acrylate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-26 _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 116.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 23W _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 4M5P _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 23W CAB CAB C 0 1 N N N -42.295 -17.138 129.873 2.861 -0.815 -0.000 CAB 23W 1 23W OAF OAF O 0 1 N N N -42.062 -15.818 129.539 1.410 -0.860 -0.000 OAF 23W 2 23W CAH CAH C 0 1 N N N -41.560 -14.984 130.508 0.761 0.321 0.000 CAH 23W 3 23W OAC OAC O 0 1 N N N -41.200 -15.492 131.558 1.390 1.360 0.000 OAC 23W 4 23W CAG CAG C 0 1 N N N -41.101 -13.601 130.160 -0.709 0.352 0.000 CAG 23W 5 23W CAA CAA C 0 1 N N N -41.255 -13.118 128.891 -1.350 1.518 0.000 CAA 23W 6 23W CAE CAE C 0 1 N N N -40.461 -12.711 131.175 -1.489 -0.937 0.000 CAE 23W 7 23W OAD OAD O 0 1 N N N -40.105 -13.172 132.424 -2.888 -0.647 -0.000 OAD 23W 8 23W H1 H1 H 0 1 N N N -42.693 -17.673 128.998 3.208 -0.290 -0.890 H1 23W 9 23W H2 H2 H 0 1 N N N -41.353 -17.607 130.192 3.208 -0.290 0.890 H2 23W 10 23W H3 H3 H 0 1 N N N -43.025 -17.185 130.695 3.257 -1.831 0.000 H3 23W 11 23W H4 H4 H 0 1 N N N -40.918 -12.121 128.648 -2.430 1.541 0.000 H4 23W 12 23W H5 H5 H 0 1 N N N -41.714 -13.733 128.131 -0.790 2.442 -0.000 H5 23W 13 23W H6 H6 H 0 1 N N N -39.539 -12.328 130.713 -1.238 -1.514 -0.890 H6 23W 14 23W H7 H7 H 0 1 N N N -41.161 -11.879 131.341 -1.238 -1.514 0.890 H7 23W 15 23W H8 H8 H 0 1 N N N -40.362 -14.082 132.511 -3.453 -1.432 0.000 H8 23W 16 # # 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 23W CAA CAG DOUB N N 1 23W OAF CAB SING N N 2 23W OAF CAH SING N N 3 23W CAG CAH SING N N 4 23W CAG CAE SING N N 5 23W CAH OAC DOUB N N 6 23W CAE OAD SING N N 7 23W CAB H1 SING N N 8 23W CAB H2 SING N N 9 23W CAB H3 SING N N 10 23W CAA H4 SING N N 11 23W CAA H5 SING N N 12 23W CAE H6 SING N N 13 23W CAE H7 SING N N 14 23W OAD H8 SING N N 15 # # 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 23W SMILES ACDLabs 12.01 "O=C(OC)/C(=C)CO" 23W InChI InChI 1.03 "InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h6H,1,3H2,2H3" 23W InChIKey InChI 1.03 RFUCOAQWQVDBEU-UHFFFAOYSA-N 23W SMILES_CANONICAL CACTVS 3.385 "COC(=O)C(=C)CO" 23W SMILES CACTVS 3.385 "COC(=O)C(=C)CO" 23W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)C(=C)CO" 23W SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)C(=C)CO" # # 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 23W "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 2-(hydroxymethyl)prop-2-enoate" 23W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 2-(hydroxymethyl)prop-2-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 23W "Create component" 2013-08-26 RCSB 23W "Initial release" 2014-06-25 RCSB 23W "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 23W _pdbx_chem_comp_synonyms.name "methyl 2-(hydroxymethyl)acrylate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##