data_8SF # _chem_comp.id 8SF _chem_comp.name 1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-09 _chem_comp.pdbx_modified_date 2018-08-31 _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 220.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SF _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 5YAV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8SF C13 C1 C 0 1 N N N 21.430 -19.859 11.512 -3.108 -0.668 -0.335 C13 8SF 1 8SF C15 C2 C 0 1 N N N 22.740 -20.508 11.896 -3.589 -0.071 0.989 C15 8SF 2 8SF C01 C3 C 0 1 Y N N 19.574 -16.741 15.482 2.887 0.630 -0.538 C01 8SF 3 8SF C02 C4 C 0 1 Y N N 20.080 -16.115 16.762 3.998 -0.190 -0.520 C02 8SF 4 8SF C03 C5 C 0 1 Y N N 20.763 -14.765 16.732 3.931 -1.435 0.078 C03 8SF 5 8SF C04 C6 C 0 1 Y N N 20.944 -14.043 15.429 2.751 -1.863 0.659 C04 8SF 6 8SF C05 C7 C 0 1 Y N N 20.446 -14.662 14.149 1.637 -1.047 0.645 C05 8SF 7 8SF C06 C8 C 0 1 Y N N 19.773 -16.010 14.185 1.702 0.203 0.046 C06 8SF 8 8SF N07 N1 N 0 1 Y N N 19.308 -16.534 12.964 0.572 1.034 0.030 N07 8SF 9 8SF C08 C9 C 0 1 Y N N 19.684 -17.666 12.338 -0.727 0.657 -0.083 C08 8SF 10 8SF N09 N2 N 0 1 Y N N 18.974 -17.730 11.207 -1.451 1.755 -0.053 N09 8SF 11 8SF N10 N3 N 0 1 Y N N 18.181 -16.651 11.122 -0.697 2.788 0.071 N10 8SF 12 8SF N11 N4 N 0 1 Y N N 18.391 -15.905 12.207 0.541 2.435 0.134 N11 8SF 13 8SF S12 S1 S 0 1 N N N 20.867 -18.876 12.886 -1.329 -0.991 -0.240 S12 8SF 14 8SF C14 C10 C 0 1 N N N 21.645 -19.042 10.250 -3.851 -1.978 -0.604 C14 8SF 15 8SF H1 H1 H 0 1 N N N 23.105 -21.121 11.059 -3.390 -0.775 1.798 H1 8SF 16 8SF H2 H2 H 0 1 N N N 23.480 -19.729 12.130 -3.060 0.862 1.181 H2 8SF 17 8SF H3 H3 H 0 1 N N N 22.588 -21.146 12.779 -4.660 0.123 0.932 H3 8SF 18 8SF H4 H4 H 0 1 N N N 19.077 -17.700 15.500 2.941 1.604 -1.001 H4 8SF 19 8SF H5 H5 H 0 1 N N N 19.954 -16.633 17.701 4.920 0.141 -0.974 H5 8SF 20 8SF H6 H6 H 0 1 N N N 21.121 -14.321 17.649 4.801 -2.075 0.090 H6 8SF 21 8SF H7 H7 H 0 1 N N N 21.431 -13.079 15.409 2.702 -2.836 1.125 H7 8SF 22 8SF H8 H8 H 0 1 N N N 20.571 -14.142 13.210 0.716 -1.383 1.099 H8 8SF 23 8SF H9 H9 H 0 1 N N N 20.699 -18.563 9.957 -4.922 -1.783 -0.661 H9 8SF 24 8SF H10 H10 H 0 1 N N N 22.405 -18.269 10.439 -3.508 -2.403 -1.548 H10 8SF 25 8SF H11 H11 H 0 1 N N N 21.987 -19.702 9.440 -3.652 -2.681 0.205 H11 8SF 26 8SF H12 H12 H 0 1 N N N 20.665 -20.629 11.335 -3.307 0.035 -1.144 H12 8SF 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 8SF C13 C15 SING N N 1 8SF C13 S12 SING N N 2 8SF C13 C14 SING N N 3 8SF C01 C02 DOUB Y N 4 8SF C01 C06 SING Y N 5 8SF C02 C03 SING Y N 6 8SF C03 C04 DOUB Y N 7 8SF C04 C05 SING Y N 8 8SF C05 C06 DOUB Y N 9 8SF C06 N07 SING N N 10 8SF N07 C08 SING Y N 11 8SF N07 N11 SING Y N 12 8SF C08 N09 DOUB Y N 13 8SF C08 S12 SING N N 14 8SF N09 N10 SING Y N 15 8SF N10 N11 DOUB Y N 16 8SF C13 H12 SING N N 17 8SF C15 H1 SING N N 18 8SF C15 H2 SING N N 19 8SF C15 H3 SING N N 20 8SF C01 H4 SING N N 21 8SF C02 H5 SING N N 22 8SF C03 H6 SING N N 23 8SF C04 H7 SING N N 24 8SF C05 H8 SING N N 25 8SF C14 H9 SING N N 26 8SF C14 H10 SING N N 27 8SF C14 H11 SING N N 28 # 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 8SF InChI InChI 1.03 "InChI=1S/C10H12N4S/c1-8(2)15-10-11-12-13-14(10)9-6-4-3-5-7-9/h3-8H,1-2H3" 8SF InChIKey InChI 1.03 SRXNAOIEUJQDHS-UHFFFAOYSA-N 8SF SMILES_CANONICAL CACTVS 3.385 "CC(C)Sc1nnnn1c2ccccc2" 8SF SMILES CACTVS 3.385 "CC(C)Sc1nnnn1c2ccccc2" 8SF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Sc1nnnn1c2ccccc2" 8SF SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Sc1nnnn1c2ccccc2" # 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 8SF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SF "Create component" 2017-09-09 PDBJ 8SF "Initial release" 2018-09-05 RCSB #