data_962 # _chem_comp.id 962 _chem_comp.name "(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-25 _chem_comp.pdbx_modified_date 2018-05-25 _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 177.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 962 _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 5NRS _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 962 O12 O1 O 0 1 N N N -58.142 16.578 -15.959 -1.370 2.187 -0.524 O12 962 1 962 C11 C1 C 0 1 N N N -57.290 15.657 -15.257 -0.135 2.174 0.195 C11 962 2 962 C10 C2 C 0 1 N N N -56.541 16.365 -14.127 -0.041 0.891 1.023 C10 962 3 962 N1 N1 N 0 1 N N N -57.006 15.913 -12.795 0.165 -0.256 0.127 N1 962 4 962 C6 C3 C 0 1 N N N -55.964 15.074 -12.177 -1.014 -0.479 -0.721 C6 962 5 962 C7 C4 C 0 1 N N S -56.300 13.605 -12.394 -2.105 -1.173 0.097 C7 962 6 962 C9 C5 C 0 1 N N N -57.250 13.106 -11.306 -3.262 -1.565 -0.826 C9 962 7 962 O8 O2 O 0 1 N N N -55.086 12.836 -12.427 -2.583 -0.282 1.107 O8 962 8 962 C2 C6 C 0 1 N N N -57.196 17.096 -11.935 1.373 -0.076 -0.688 C2 962 9 962 C3 C7 C 0 1 N N S -58.554 16.981 -11.257 2.612 -0.214 0.199 C3 962 10 962 O4 O3 O 0 1 N N N -58.952 18.249 -10.709 2.708 -1.558 0.677 O4 962 11 962 C5 C8 C 0 1 N N N -59.589 16.503 -12.268 3.862 0.128 -0.614 C5 962 12 962 H1 H1 H 0 1 N N N -58.598 16.120 -16.656 -1.533 3.006 -1.011 H1 962 13 962 H2 H2 H 0 1 N N N -57.904 14.849 -14.832 0.696 2.214 -0.509 H2 962 14 962 H3 H3 H 0 1 N N N -56.561 15.231 -15.962 -0.092 3.038 0.858 H3 962 15 962 H4 H4 H 0 1 N N N -55.466 16.150 -14.222 0.798 0.966 1.715 H4 962 16 962 H5 H5 H 0 1 N N N -56.707 17.449 -14.214 -0.964 0.752 1.584 H5 962 17 962 H7 H7 H 0 1 N N N -54.991 15.299 -12.638 -1.386 0.478 -1.085 H7 962 18 962 H8 H8 H 0 1 N N N -55.916 15.284 -11.098 -0.738 -1.108 -1.567 H8 962 19 962 H9 H9 H 0 1 N N N -56.813 13.512 -13.362 -1.695 -2.068 0.565 H9 962 20 962 H10 H10 H 0 1 N N N -58.165 13.716 -11.310 -2.897 -2.244 -1.596 H10 962 21 962 H11 H11 H 0 1 N N N -57.509 12.055 -11.500 -4.039 -2.059 -0.244 H11 962 22 962 H12 H12 H 0 1 N N N -56.759 13.188 -10.325 -3.672 -0.670 -1.294 H12 962 23 962 H13 H13 H 0 1 N N N -55.295 11.919 -12.562 -2.963 0.537 0.761 H13 962 24 962 H14 H14 H 0 1 N N N -56.402 17.134 -11.174 1.400 -0.835 -1.470 H14 962 25 962 H15 H15 H 0 1 N N N -57.162 18.010 -12.547 1.361 0.914 -1.144 H15 962 26 962 H16 H16 H 0 1 N N N -58.481 16.235 -10.452 2.531 0.468 1.045 H16 962 27 962 H17 H17 H 0 1 N N N -58.302 18.541 -10.080 2.784 -2.220 -0.023 H17 962 28 962 H18 H18 H 0 1 N N N -60.570 16.420 -11.778 3.789 1.152 -0.979 H18 962 29 962 H19 H19 H 0 1 N N N -59.653 17.224 -13.096 4.745 0.030 0.018 H19 962 30 962 H20 H20 H 0 1 N N N -59.291 15.520 -12.660 3.944 -0.554 -1.461 H20 962 31 # 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 962 O12 C11 SING N N 1 962 C11 C10 SING N N 2 962 C10 N1 SING N N 3 962 N1 C6 SING N N 4 962 N1 C2 SING N N 5 962 O8 C7 SING N N 6 962 C7 C6 SING N N 7 962 C7 C9 SING N N 8 962 C5 C3 SING N N 9 962 C2 C3 SING N N 10 962 C3 O4 SING N N 11 962 O12 H1 SING N N 12 962 C11 H2 SING N N 13 962 C11 H3 SING N N 14 962 C10 H4 SING N N 15 962 C10 H5 SING N N 16 962 C6 H7 SING N N 17 962 C6 H8 SING N N 18 962 C7 H9 SING N N 19 962 C9 H10 SING N N 20 962 C9 H11 SING N N 21 962 C9 H12 SING N N 22 962 O8 H13 SING N N 23 962 C2 H14 SING N N 24 962 C2 H15 SING N N 25 962 C3 H16 SING N N 26 962 O4 H17 SING N N 27 962 C5 H18 SING N N 28 962 C5 H19 SING N N 29 962 C5 H20 SING N N 30 # 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 962 InChI InChI 1.03 "InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1" 962 InChIKey InChI 1.03 HHKUQCFQGCCLGA-YUMQZZPRSA-N 962 SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CN(CCO)C[C@H](C)O" 962 SMILES CACTVS 3.385 "C[CH](O)CN(CCO)C[CH](C)O" 962 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CN(CCO)C[C@H](C)O)O" 962 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CN(CCO)CC(C)O)O" # 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 962 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]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 962 "Create component" 2017-04-25 RCSB 962 "Initial release" 2018-05-30 RCSB #