data_8TM # _chem_comp.id 8TM _chem_comp.name "N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 F3 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-08 _chem_comp.pdbx_modified_date 2015-05-08 _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 321.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TM _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 5ALR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8TM C1 C1 C 0 1 Y N N -13.972 -13.591 19.264 -5.531 -2.026 0.266 C1 8TM 1 8TM C2 C2 C 0 1 Y N N -13.504 -12.971 20.402 -6.519 -1.070 0.050 C2 8TM 2 8TM C3 C3 C 0 1 Y N N -14.681 -12.866 18.333 -4.210 -1.685 0.241 C3 8TM 3 8TM C4 C4 C 0 1 Y N N -13.746 -11.628 20.595 -6.197 0.233 -0.192 C4 8TM 4 8TM C5 C5 C 0 1 Y N N -16.645 -9.494 14.973 0.136 0.855 0.776 C5 8TM 5 8TM C6 C6 C 0 1 Y N N -17.786 -11.554 14.693 0.889 -1.199 -0.224 C6 8TM 6 8TM C7 C7 C 0 1 Y N N -17.344 -8.950 13.915 1.442 1.298 0.850 C7 8TM 7 8TM C8 C8 C 0 1 Y N N -18.503 -11.015 13.645 2.194 -0.757 -0.151 C8 8TM 8 8TM C9 C9 C 0 1 Y N N -15.328 -8.946 18.916 -3.207 2.212 -0.481 C9 8TM 9 8TM C10 C10 C 0 1 Y N N -14.922 -11.520 18.525 -3.845 -0.357 -0.005 C10 8TM 10 8TM C11 C11 C 0 1 Y N N -14.445 -10.880 19.665 -4.849 0.617 -0.225 C11 8TM 11 8TM C12 C12 C 0 1 Y N N -16.850 -10.800 15.378 -0.144 -0.395 0.239 C12 8TM 12 8TM C13 C13 C 0 1 Y N N -18.281 -9.711 13.249 2.475 0.493 0.386 C13 8TM 13 8TM C14 C14 C 0 1 Y N N -15.623 -10.770 17.591 -2.491 0.058 -0.043 C14 8TM 14 8TM C15 C15 C 0 1 N N N -20.434 -8.126 12.872 5.081 -0.320 -0.234 C15 8TM 15 8TM N16 N16 N 0 1 Y N N -14.643 -9.571 19.876 -4.478 1.885 -0.458 N16 8TM 16 8TM N17 N17 N 0 1 Y N N -15.837 -9.466 17.797 -2.234 1.337 -0.282 N17 8TM 17 8TM N18 N18 N 0 1 N N N -16.114 -11.392 16.423 -1.468 -0.844 0.164 N18 8TM 18 8TM F19 F19 F 0 1 N N N -21.116 -7.260 12.081 4.660 -0.539 -1.550 F19 8TM 19 8TM F20 F20 F 0 1 N N N -19.900 -7.379 13.878 4.861 -1.475 0.525 F20 8TM 20 8TM F21 F21 F 0 1 N N N -21.331 -8.999 13.409 6.444 -0.009 -0.226 F21 8TM 21 8TM S22 S22 S 0 1 N N N -19.190 -9.008 11.905 4.141 1.059 0.479 S22 8TM 22 8TM H1 H1 H 0 1 N N N -13.783 -14.642 19.103 -5.813 -3.050 0.460 H1 8TM 23 8TM H2 H2 H 0 1 N N N -12.951 -13.534 21.139 -7.558 -1.364 0.074 H2 8TM 24 8TM H3 H3 H 0 1 N N N -15.052 -13.355 17.444 -3.452 -2.435 0.410 H3 8TM 25 8TM H4 H4 H 0 1 N N N -13.382 -11.149 21.492 -6.974 0.963 -0.358 H4 8TM 26 8TM H5 H5 H 0 1 N N N -15.922 -8.886 15.496 -0.667 1.479 1.140 H5 8TM 27 8TM H7 H7 H 0 1 N N N -17.158 -7.931 13.610 1.660 2.270 1.267 H7 8TM 28 8TM H6 H6 H 0 1 N N N -17.958 -12.580 14.983 0.671 -2.171 -0.641 H6 8TM 29 8TM H8 H8 H 0 1 N N N -19.240 -11.615 13.133 2.998 -1.383 -0.511 H8 8TM 30 8TM H9 H9 H 0 1 N N N -15.491 -7.888 19.063 -2.944 3.241 -0.673 H9 8TM 31 8TM H18 H18 H 0 1 N N N -15.916 -12.367 16.326 -1.666 -1.788 0.258 H18 8TM 32 # 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 8TM C1 C2 SING Y N 1 8TM C1 C3 DOUB Y N 2 8TM C2 C4 DOUB Y N 3 8TM C3 C10 SING Y N 4 8TM C4 C11 SING Y N 5 8TM C5 C7 SING Y N 6 8TM C5 C12 DOUB Y N 7 8TM C6 C8 DOUB Y N 8 8TM C6 C12 SING Y N 9 8TM C7 C13 DOUB Y N 10 8TM C8 C13 SING Y N 11 8TM C9 N16 DOUB Y N 12 8TM C9 N17 SING Y N 13 8TM C10 C11 DOUB Y N 14 8TM C10 C14 SING Y N 15 8TM C11 N16 SING Y N 16 8TM C12 N18 SING N N 17 8TM C13 S22 SING N N 18 8TM C14 N17 DOUB Y N 19 8TM C14 N18 SING N N 20 8TM C15 F19 SING N N 21 8TM C15 F20 SING N N 22 8TM C15 F21 SING N N 23 8TM C15 S22 SING N N 24 8TM C1 H1 SING N N 25 8TM C2 H2 SING N N 26 8TM C3 H3 SING N N 27 8TM C4 H4 SING N N 28 8TM C5 H5 SING N N 29 8TM C7 H7 SING N N 30 8TM C6 H6 SING N N 31 8TM C8 H8 SING N N 32 8TM C9 H9 SING N N 33 8TM N18 H18 SING N N 34 # 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 8TM InChI InChI 1.03 "InChI=1S/C15H10F3N3S/c16-15(17,18)22-11-7-5-10(6-8-11)21-14-12-3-1-2-4-13(12)19-9-20-14/h1-9H,(H,19,20,21)" 8TM InChIKey InChI 1.03 PZIHZHOJKADIKG-UHFFFAOYSA-N 8TM SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1" 8TM SMILES CACTVS 3.385 "FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1" 8TM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)F" 8TM SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)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 8TM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TM "Create component" 2015-03-08 EBI 8TM "Initial release" 2015-05-13 RCSB #