data_U0M # _chem_comp.id U0M _chem_comp.name "5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 F N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-08 _chem_comp.pdbx_modified_date 2020-04-10 _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 213.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U0M _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 5RGH _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 U0M C10 C1 C 0 1 N N N 12.993 0.402 22.848 3.585 0.192 0.728 C10 U0M 1 U0M C13 C2 C 0 1 N N N 11.434 -1.516 22.358 1.519 0.569 -0.568 C13 U0M 2 U0M C01 C3 C 0 1 N N N 9.483 -5.470 26.214 -4.527 0.875 0.929 C01 U0M 3 U0M C02 C4 C 0 1 Y N N 9.245 -4.089 25.586 -3.252 0.451 0.247 C02 U0M 4 U0M C05 C5 C 0 1 Y N N 9.110 -2.111 24.101 -1.208 -0.525 -0.598 C05 U0M 5 U0M C06 C6 C 0 1 N N N 9.176 -1.103 22.937 0.032 -1.303 -0.956 C06 U0M 6 U0M C08 C7 C 0 1 N N N 10.650 0.259 23.752 2.342 -1.686 -0.314 C08 U0M 7 U0M C09 C8 C 0 1 N N N 11.972 1.157 23.326 3.369 -1.295 0.752 C09 U0M 8 U0M C11 C9 C 0 1 N N N 12.662 -0.864 22.063 2.762 1.015 0.145 C11 U0M 9 U0M F12 F1 F 0 1 N N N 13.644 -1.587 21.505 3.041 2.337 0.185 F12 U0M 10 U0M N03 N1 N 0 1 Y N N 8.685 -3.014 26.244 -2.681 1.069 -0.737 N03 U0M 11 U0M N04 N2 N 0 1 Y N N 8.598 -1.833 25.357 -1.612 0.559 -1.179 N04 U0M 12 U0M N07 N3 N 0 1 N N N 10.300 -0.537 22.815 1.169 -0.801 -0.172 N07 U0M 13 U0M S14 S1 S 0 1 Y N N 9.626 -3.670 24.043 -2.313 -0.923 0.647 S14 U0M 14 U0M H101 H1 H 0 0 N N N 14.019 0.691 23.020 4.459 0.595 1.218 H101 U0M 15 U0M H132 H2 H 0 0 N N N 11.095 -2.044 21.455 0.697 1.239 -0.315 H132 U0M 16 U0M H131 H3 H 0 0 N N N 11.611 -2.244 23.164 1.690 0.598 -1.645 H131 U0M 17 U0M H013 H4 H 0 0 N N N 9.139 -5.462 27.259 -4.291 1.542 1.758 H013 U0M 18 U0M H012 H5 H 0 0 N N N 8.924 -6.231 25.650 -5.166 1.394 0.215 H012 U0M 19 U0M H011 H6 H 0 0 N N N 10.557 -5.707 26.183 -5.046 -0.006 1.308 H011 U0M 20 U0M H061 H7 H 0 0 N N N 8.414 -0.328 23.106 -0.124 -2.359 -0.733 H061 U0M 21 U0M H062 H8 H 0 0 N N N 8.954 -1.638 22.002 0.243 -1.184 -2.018 H062 U0M 22 U0M H082 H9 H 0 0 N N N 9.814 0.938 23.974 2.774 -1.565 -1.308 H082 U0M 23 U0M H081 H10 H 0 0 N N N 10.892 -0.330 24.649 2.039 -2.723 -0.170 H081 U0M 24 U0M H092 H11 H 0 0 N N N 11.673 1.875 22.548 4.313 -1.802 0.550 H092 U0M 25 U0M H091 H12 H 0 0 N N N 12.325 1.704 24.213 3.002 -1.592 1.735 H091 U0M 26 # # 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 U0M C02 C01 SING N N 1 U0M N03 C02 DOUB Y N 2 U0M N04 N03 SING Y N 3 U0M C05 N04 DOUB Y N 4 U0M N07 C06 SING N N 5 U0M C08 N07 SING N N 6 U0M C09 C08 SING N N 7 U0M C10 C09 SING N N 8 U0M C11 C10 DOUB N N 9 U0M F12 C11 SING N N 10 U0M C13 C11 SING N N 11 U0M C06 C05 SING N N 12 U0M S14 C05 SING Y N 13 U0M C02 S14 SING Y N 14 U0M N07 C13 SING N N 15 U0M C10 H101 SING N N 16 U0M C13 H132 SING N N 17 U0M C13 H131 SING N N 18 U0M C01 H013 SING N N 19 U0M C01 H012 SING N N 20 U0M C01 H011 SING N N 21 U0M C06 H061 SING N N 22 U0M C06 H062 SING N N 23 U0M C08 H082 SING N N 24 U0M C08 H081 SING N N 25 U0M C09 H092 SING N N 26 U0M C09 H091 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 U0M SMILES ACDLabs 12.01 "C=1CCN(CC=1F)Cc2nnc(C)s2" U0M InChI InChI 1.03 "InChI=1S/C9H12FN3S/c1-7-11-12-9(14-7)6-13-4-2-3-8(10)5-13/h3H,2,4-6H2,1H3" U0M InChIKey InChI 1.03 WRJUIVWNZADJJL-UHFFFAOYSA-N U0M SMILES_CANONICAL CACTVS 3.385 "Cc1sc(CN2CCC=C(F)C2)nn1" U0M SMILES CACTVS 3.385 "Cc1sc(CN2CCC=C(F)C2)nn1" U0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(s1)CN2CCC=C(C2)F" U0M SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc(s1)CN2CCC=C(C2)F" # # 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 U0M "SYSTEMATIC NAME" ACDLabs 12.01 "5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine" U0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(5-fluoranyl-3,6-dihydro-2~{H}-pyridin-1-yl)methyl]-5-methyl-1,3,4-thiadiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U0M "Create component" 2020-04-08 RCSB U0M "Initial release" 2020-04-15 RCSB ##