data_GOV # _chem_comp.id GOV _chem_comp.name "(2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _chem_comp.pdbx_modified_date 2022-04-04 _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 209.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOV _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 5QHJ _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 GOV C4 C1 C 0 1 Y N N -8.831 -1.575 67.127 0.354 -0.748 -0.534 C4 GOV 1 GOV C5 C2 C 0 1 Y N N -7.482 -1.333 67.268 0.913 -1.732 0.259 C5 GOV 2 GOV C6 C3 C 0 1 Y N N -6.609 -2.289 67.832 2.214 -1.604 0.710 C6 GOV 3 GOV C7 C4 C 0 1 Y N N -7.209 -3.471 68.229 2.960 -0.488 0.369 C7 GOV 4 GOV C8 C5 C 0 1 Y N N -8.595 -3.702 68.095 2.395 0.504 -0.430 C8 GOV 5 GOV C10 C6 C 0 1 N N N -7.661 -5.499 68.996 4.315 1.287 0.401 C10 GOV 6 GOV N N1 N 0 1 N N N -10.424 0.054 67.789 -1.980 -0.280 -0.042 N GOV 7 GOV C C7 C 0 1 N N N -10.419 2.935 67.159 -5.755 0.013 0.163 C GOV 8 GOV O O1 O 0 1 N N N -8.907 -4.927 68.581 3.321 1.489 -0.622 O GOV 9 GOV C1 C8 C 0 1 N N S -9.296 2.441 68.069 -4.295 0.246 0.558 C1 GOV 10 GOV C2 C9 C 0 1 N N N -9.546 1.015 68.648 -3.376 -0.399 -0.481 C2 GOV 11 GOV C3 C10 C 0 1 N N N -9.708 -0.544 66.568 -1.066 -0.889 -1.018 C3 GOV 12 GOV C9 C11 C 0 1 Y N N -9.444 -2.774 67.538 1.092 0.369 -0.879 C9 GOV 13 GOV O1 O2 O 0 1 N N N -6.629 -4.556 68.720 4.239 -0.124 0.678 O1 GOV 14 GOV O2 O3 O 0 1 N N N -8.027 2.392 67.489 -4.036 1.650 0.617 O2 GOV 15 GOV H1 H1 H 0 1 N N N -7.081 -0.386 66.938 0.333 -2.603 0.527 H1 GOV 16 GOV H2 H2 H 0 1 N N N -5.550 -2.111 67.945 2.649 -2.375 1.330 H2 GOV 17 GOV H3 H3 H 0 1 N N N -7.690 -5.715 70.074 5.305 1.551 0.030 H3 GOV 18 GOV H4 H4 H 0 1 N N N -11.220 0.565 67.465 -1.853 -0.684 0.874 H4 GOV 19 GOV H6 H6 H 0 1 N N N -11.369 2.933 67.714 -5.952 -1.058 0.118 H6 GOV 20 GOV H7 H7 H 0 1 N N N -10.194 3.957 66.821 -6.409 0.473 0.904 H7 GOV 21 GOV H8 H8 H 0 1 N N N -10.503 2.270 66.287 -5.942 0.458 -0.814 H8 GOV 22 GOV H9 H9 H 0 1 N N N -9.259 3.125 68.930 -4.107 -0.199 1.535 H9 GOV 23 GOV H10 H10 H 0 1 N N N -10.039 1.133 69.624 -3.500 0.106 -1.439 H10 GOV 24 GOV H11 H11 H 0 1 N N N -8.566 0.536 68.788 -3.634 -1.452 -0.590 H11 GOV 25 GOV H12 H12 H 0 1 N N N -9.120 0.226 66.046 -1.174 -0.387 -1.979 H12 GOV 26 GOV H13 H13 H 0 1 N N N -10.434 -0.987 65.870 -1.308 -1.946 -1.130 H13 GOV 27 GOV H14 H14 H 0 1 N N N -10.503 -2.952 67.424 0.652 1.137 -1.499 H14 GOV 28 GOV H15 H15 H 0 1 N N N -7.399 2.075 68.127 -4.584 2.125 1.257 H15 GOV 29 GOV H16 H16 H 0 1 N N N -7.474 -6.430 68.440 4.072 1.867 1.291 H16 GOV 30 # # 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 GOV C3 C4 SING N N 1 GOV C3 N SING N N 2 GOV C4 C5 DOUB Y N 3 GOV C4 C9 SING Y N 4 GOV C C1 SING N N 5 GOV C5 C6 SING Y N 6 GOV O2 C1 SING N N 7 GOV C9 C8 DOUB Y N 8 GOV N C2 SING N N 9 GOV C6 C7 DOUB Y N 10 GOV C1 C2 SING N N 11 GOV C8 C7 SING Y N 12 GOV C8 O SING N N 13 GOV C7 O1 SING N N 14 GOV O C10 SING N N 15 GOV O1 C10 SING N N 16 GOV C5 H1 SING N N 17 GOV C6 H2 SING N N 18 GOV C10 H3 SING N N 19 GOV N H4 SING N N 20 GOV C H6 SING N N 21 GOV C H7 SING N N 22 GOV C H8 SING N N 23 GOV C1 H9 SING N N 24 GOV C2 H10 SING N N 25 GOV C2 H11 SING N N 26 GOV C3 H12 SING N N 27 GOV C3 H13 SING N N 28 GOV C9 H14 SING N N 29 GOV O2 H15 SING N N 30 GOV C10 H16 SING N N 31 # # 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 GOV SMILES ACDLabs 12.01 "CC(O)CNCc1ccc2OCOc2c1" GOV InChI InChI 1.03 "InChI=1S/C11H15NO3/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m0/s1" GOV InChIKey InChI 1.03 VIYPNISBCRFBOV-QMMMGPOBSA-N GOV SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CNCc1ccc2OCOc2c1" GOV SMILES CACTVS 3.385 "C[CH](O)CNCc1ccc2OCOc2c1" GOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CNCc1ccc2c(c1)OCO2)O" GOV SMILES "OpenEye OEToolkits" 2.0.7 "CC(CNCc1ccc2c(c1)OCO2)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 GOV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol" GOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1-(1,3-benzodioxol-5-ylmethylamino)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 GOV "Create component" 2018-05-31 RCSB GOV "Initial release" 2018-12-19 RCSB ##