data_2A3 # _chem_comp.id 2A3 _chem_comp.name "(2R)-2-aminopropan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-11 _chem_comp.pdbx_modified_date 2011-07-29 _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 75.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2A3 _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 3ANY _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 2A3 C1 C1 C 0 1 N N N 90.662 -96.364 -19.612 -0.899 -0.103 -0.716 C1 2A3 1 2A3 N1 N1 N 0 1 N N N 91.260 -94.624 -18.020 1.076 -1.161 0.272 N1 2A3 2 2A3 O1 O1 O 0 1 N N N 91.593 -97.208 -18.930 -1.560 0.007 0.546 O1 2A3 3 2A3 C2 C2 C 0 1 N N R 90.140 -95.306 -18.666 0.614 -0.007 -0.510 C2 2A3 4 2A3 C3 C3 C 0 1 N N N 89.226 -95.917 -17.619 0.945 1.284 0.241 C3 2A3 5 2A3 H1 H1 H 0 1 N N N 91.165 -95.878 -20.461 -1.144 -1.063 -1.172 H1 2A3 6 2A3 H1A H1A H 0 1 N N N 89.821 -96.971 -19.980 -1.229 0.704 -1.371 H1A 2A3 7 2A3 HN1 HN1 H 0 1 N N N 90.910 -93.926 -17.396 2.073 -1.121 0.422 HN1 2A3 8 2A3 HN1A HN1A H 0 0 N N N 91.803 -95.288 -17.506 0.581 -1.225 1.149 HN1A 2A3 9 2A3 HO1 HO1 H 0 1 N N N 91.918 -97.871 -19.528 -2.524 -0.045 0.491 HO1 2A3 10 2A3 H2 H2 H 0 1 N N N 89.556 -94.577 -19.246 1.113 -0.002 -1.480 H2 2A3 11 2A3 H3 H3 H 0 1 N N N 88.861 -95.128 -16.945 0.446 1.279 1.210 H3 2A3 12 2A3 H3A H3A H 0 1 N N N 88.371 -96.400 -18.115 2.023 1.353 0.387 H3A 2A3 13 2A3 H3B H3B H 0 1 N N N 89.784 -96.666 -17.038 0.602 2.141 -0.340 H3B 2A3 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 2A3 C1 O1 SING N N 1 2A3 C1 C2 SING N N 2 2A3 N1 C2 SING N N 3 2A3 C2 C3 SING N N 4 2A3 C1 H1 SING N N 5 2A3 C1 H1A SING N N 6 2A3 N1 HN1 SING N N 7 2A3 N1 HN1A SING N N 8 2A3 O1 HO1 SING N N 9 2A3 C2 H2 SING N N 10 2A3 C3 H3 SING N N 11 2A3 C3 H3A SING N N 12 2A3 C3 H3B 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 2A3 SMILES ACDLabs 12.01 "OCC(N)C" 2A3 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](N)CO" 2A3 SMILES CACTVS 3.370 "C[CH](N)CO" 2A3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](CO)N" 2A3 SMILES "OpenEye OEToolkits" 1.7.0 "CC(CO)N" 2A3 InChI InChI 1.03 "InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1" 2A3 InChIKey InChI 1.03 BKMMTJMQCTUHRP-GSVOUGTGSA-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 2A3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-aminopropan-1-ol" 2A3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanylpropan-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 2A3 "Create component" 2010-10-11 PDBJ 2A3 "Modify descriptor" 2011-06-04 RCSB #