data_H2G # _chem_comp.id H2G _chem_comp.name "(2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 185.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2G _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 5QGG _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 H2G N1 N1 N 0 1 N N N 37.382 -43.312 78.916 -1.332 -0.285 0.026 N1 H2G 1 H2G C4 C1 C 0 1 N N N 36.404 -43.141 77.727 -0.339 -0.865 -0.889 C4 H2G 2 H2G C5 C2 C 0 1 Y N N 36.776 -44.162 76.759 1.046 -0.608 -0.355 C5 H2G 3 H2G C6 C3 C 0 1 Y N N 37.968 -45.596 75.189 3.333 0.197 0.291 C6 H2G 4 H2G C7 C4 C 0 1 Y N N 36.660 -45.983 75.310 2.976 -0.971 0.827 C7 H2G 5 H2G C8 C5 C 0 1 Y N N 35.953 -45.138 76.231 1.714 -1.416 0.470 C8 H2G 6 H2G C1 C6 C 0 1 N N N 37.922 -46.832 80.481 -5.123 -0.248 0.070 C1 H2G 7 H2G C2 C7 C 0 1 N N S 38.494 -45.541 79.837 -3.701 0.100 0.513 C2 H2G 8 H2G C3 C8 C 0 1 N N N 37.202 -44.616 79.705 -2.697 -0.517 -0.464 C3 H2G 9 H2G O1 O1 O 0 1 N N N 39.534 -44.970 80.624 -3.540 1.519 0.528 O1 H2G 10 H2G S1 S1 S 0 1 Y N N 38.353 -44.253 76.163 2.033 0.799 -0.730 S1 H2G 11 H2G C9 C9 C 0 1 N N N 38.968 -46.182 74.333 4.649 0.893 0.522 C9 H2G 12 H2G H1 H1 H 0 1 N N N 38.316 -43.290 78.558 -1.217 -0.647 0.961 H1 H2G 13 H2G H3 H3 H 0 1 N N N 36.508 -42.139 77.286 -0.504 -1.939 -0.970 H3 H2G 14 H2G H4 H4 H 0 1 N N N 35.366 -43.289 78.060 -0.440 -0.406 -1.872 H4 H2G 15 H2G H5 H5 H 0 1 N N N 36.218 -46.815 74.782 3.621 -1.526 1.491 H5 H2G 16 H2G H6 H6 H 0 1 N N N 34.908 -45.251 76.480 1.302 -2.346 0.832 H6 H2G 17 H2G H7 H7 H 0 1 N N N 38.733 -47.561 80.625 -5.246 -1.331 0.059 H7 H2G 18 H2G H8 H8 H 0 1 N N N 37.472 -46.588 81.454 -5.838 0.191 0.766 H8 H2G 19 H2G H9 H9 H 0 1 N N N 37.155 -47.263 79.820 -5.299 0.148 -0.930 H9 H2G 20 H2G H10 H10 H 0 1 N N N 38.857 -45.777 78.826 -3.525 -0.297 1.513 H10 H2G 21 H2G H11 H11 H 0 1 N N N 36.873 -44.351 80.721 -2.815 -0.056 -1.444 H11 H2G 22 H2G H12 H12 H 0 1 N N N 36.417 -45.204 79.207 -2.878 -1.589 -0.542 H12 H2G 23 H2G H13 H13 H 0 1 N N N 40.270 -45.570 80.661 -4.146 1.977 1.127 H13 H2G 24 H2G H14 H14 H 0 1 N N N 39.914 -45.631 74.442 5.369 0.567 -0.228 H14 H2G 25 H2G H15 H15 H 0 1 N N N 39.122 -47.234 74.616 4.508 1.971 0.446 H15 H2G 26 H2G H16 H16 H 0 1 N N N 38.632 -46.129 73.287 5.022 0.644 1.515 H16 H2G 27 # # 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 H2G C9 C6 SING N N 1 H2G C6 C7 DOUB Y N 2 H2G C6 S1 SING Y N 3 H2G C7 C8 SING Y N 4 H2G S1 C5 SING Y N 5 H2G C8 C5 DOUB Y N 6 H2G C5 C4 SING N N 7 H2G C4 N1 SING N N 8 H2G N1 C3 SING N N 9 H2G C3 C2 SING N N 10 H2G C2 C1 SING N N 11 H2G C2 O1 SING N N 12 H2G N1 H1 SING N N 13 H2G C4 H3 SING N N 14 H2G C4 H4 SING N N 15 H2G C7 H5 SING N N 16 H2G C8 H6 SING N N 17 H2G C1 H7 SING N N 18 H2G C1 H8 SING N N 19 H2G C1 H9 SING N N 20 H2G C2 H10 SING N N 21 H2G C3 H11 SING N N 22 H2G C3 H12 SING N N 23 H2G O1 H13 SING N N 24 H2G C9 H14 SING N N 25 H2G C9 H15 SING N N 26 H2G C9 H16 SING N N 27 # # 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 H2G SMILES ACDLabs 12.01 "N(CC(C)O)Cc1ccc(s1)C" H2G InChI InChI 1.03 "InChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m0/s1" H2G InChIKey InChI 1.03 JLVFMHMDKADIAM-ZETCQYMHSA-N H2G SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CNCc1sc(C)cc1" H2G SMILES CACTVS 3.385 "C[CH](O)CNCc1sc(C)cc1" H2G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(s1)CNC[C@H](C)O" H2G SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(s1)CNCC(C)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 H2G "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol" H2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[(5-methylthiophen-2-yl)methylamino]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 H2G "Create component" 2018-06-11 RCSB H2G "Initial release" 2019-03-27 RCSB ##