data_IPA # _chem_comp.id IPA _chem_comp.name "ISOPROPYL ALCOHOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-PROPANOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 IOH _chem_comp.formula_weight 60.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IPA _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 1DY5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 IPA C1 C1 C 0 1 N N N 62.175 -8.494 35.096 -0.622 1.298 0.111 C1 IPA 1 IPA C2 C2 C 0 1 N N N 61.426 -7.737 33.937 0.010 -0.007 -0.379 C2 IPA 2 IPA C3 C3 C 0 1 N N N 60.030 -7.315 34.415 1.459 -0.085 0.105 C3 IPA 3 IPA O2 O2 O 0 1 N N N 61.552 -8.822 33.066 -0.726 -1.116 0.138 O2 IPA 4 IPA H11 H11 H 0 1 N N N 63.175 -8.796 34.751 -0.060 2.145 -0.284 H11 IPA 5 IPA H12 H12 H 0 1 N N N 62.273 -7.828 35.966 -1.654 1.354 -0.234 H12 IPA 6 IPA H13 H13 H 0 1 N N N 61.601 -9.388 35.381 -0.601 1.325 1.200 H13 IPA 7 IPA H2 H2 H 0 1 N N N 61.762 -6.775 33.522 -0.011 -0.033 -1.469 H2 IPA 8 IPA H31 H31 H 0 1 N N N 59.508 -6.786 33.604 1.480 -0.058 1.195 H31 IPA 9 IPA H32 H32 H 0 1 N N N 59.455 -8.208 34.700 1.909 -1.014 -0.244 H32 IPA 10 IPA H33 H33 H 0 1 N N N 60.126 -6.648 35.285 2.021 0.762 -0.289 H33 IPA 11 IPA HO2 HO2 H 0 1 N N N 61.151 -8.608 32.232 -1.655 -1.131 -0.129 HO2 IPA 12 # # 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 IPA C1 C2 SING N N 1 IPA C1 H11 SING N N 2 IPA C1 H12 SING N N 3 IPA C1 H13 SING N N 4 IPA C2 C3 SING N N 5 IPA C2 O2 SING N N 6 IPA C2 H2 SING N N 7 IPA C3 H31 SING N N 8 IPA C3 H32 SING N N 9 IPA C3 H33 SING N N 10 IPA O2 HO2 SING N N 11 # # 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 IPA SMILES ACDLabs 11.02 "OC(C)C" IPA SMILES_CANONICAL CACTVS 3.352 "CC(C)O" IPA SMILES CACTVS 3.352 "CC(C)O" IPA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)O" IPA SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)O" IPA InChI InChI 1.03 "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" IPA InChIKey InChI 1.03 KFZMGEQAYNKOFK-UHFFFAOYSA-N # # 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 IPA "SYSTEMATIC NAME" ACDLabs 11.02 propan-2-ol IPA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 propan-2-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 IPA "Create component" 1999-07-08 EBI IPA "Modify descriptor" 2011-06-04 RCSB IPA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IPA _pdbx_chem_comp_synonyms.name 2-PROPANOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##