data_J3K # _chem_comp.id J3K _chem_comp.name "(2~{R})-1-azanylpropan-2-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 2019-01-17 _chem_comp.pdbx_modified_date 2023-11-03 _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 J3K _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 6QHH _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 J3K N N N 0 1 N N N Y Y N -7.786 18.292 15.075 1.971 -0.004 0.141 N J3K 1 J3K CA C C 0 1 N N N Y N N -9.034 17.757 14.506 0.752 0.726 -0.231 C J3K 2 J3K C1 C1 C 0 1 N N R N N N -10.174 18.703 14.797 -0.469 0.012 0.351 C1 J3K 3 J3K C3 C3 C 0 1 N N N N N N -10.853 19.245 13.803 -1.738 0.772 -0.037 C3 J3K 4 J3K O1 O1 O 0 1 N N N N N N -11.490 18.532 15.540 -0.534 -1.319 -0.166 O1 J3K 5 J3K H2 H3 H 0 1 N N N Y Y N -7.034 17.663 14.880 1.922 -0.966 -0.157 H3 J3K 6 J3K H H4 H 0 1 N N N Y Y N -7.589 19.183 14.667 2.792 0.449 -0.232 H4 J3K 7 J3K HA2 H1 H 0 1 N N N Y N N -9.249 16.776 14.955 0.802 1.741 0.163 H1 J3K 8 J3K HA3 H2 H 0 1 N N N Y N N -8.921 17.645 13.418 0.668 0.762 -1.317 H2 J3K 9 J3K H5 H5 H 0 1 N N N N N N -9.690 19.542 15.319 -0.384 -0.024 1.438 H5 J3K 10 J3K H6 H6 H 0 1 N N N N N N -11.638 19.900 14.209 -2.608 0.263 0.378 H6 J3K 11 J3K H31 H31 H 0 1 N N N N N N -10.172 19.836 13.173 -1.689 1.787 0.358 H31 J3K 12 J3K H32 H32 H 0 1 N N N N N N -11.315 18.451 13.199 -1.822 0.808 -1.123 H32 J3K 13 J3K H7 H7 H 0 1 N N N N N N -11.328 18.125 16.383 -1.285 -1.832 0.162 H7 J3K 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 J3K C3 C1 SING N N 1 J3K CA C1 SING N N 2 J3K CA N SING N N 3 J3K C1 O1 SING N N 4 J3K N H2 SING N N 5 J3K N H SING N N 6 J3K CA HA2 SING N N 7 J3K CA HA3 SING N N 8 J3K C1 H5 SING N N 9 J3K C3 H6 SING N N 10 J3K C3 H31 SING N N 11 J3K C3 H32 SING N N 12 J3K O1 H7 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 J3K InChI InChI 1.03 "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1" J3K InChIKey InChI 1.03 HXKKHQJGJAFBHI-GSVOUGTGSA-N J3K SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CN" J3K SMILES CACTVS 3.385 "C[CH](O)CN" J3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CN)O" J3K SMILES "OpenEye OEToolkits" 2.0.6 "CC(CN)O" # _pdbx_chem_comp_identifier.comp_id J3K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-1-azanylpropan-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 J3K "Create component" 2019-01-17 EBI J3K "Initial release" 2020-04-15 RCSB J3K "Modify backbone" 2023-11-03 PDBE #