data_DQ8 # _chem_comp.id DQ8 _chem_comp.name "1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 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 2011-10-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 361.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQ8 _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 4A51 _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 DQ8 CAA CAA C 0 1 N N N 40.703 -77.144 -25.040 5.241 -1.740 -0.850 CAA DQ8 1 DQ8 CAU CAU C 0 1 N N N 39.201 -76.898 -25.229 4.099 -1.067 -0.132 CAU DQ8 2 DQ8 OAC OAC O 0 1 N N N 38.666 -75.857 -24.838 4.312 -0.416 0.869 OAC DQ8 3 DQ8 CAV CAV C 0 1 Y N N 38.387 -78.095 -25.697 2.727 -1.200 -0.645 CAV DQ8 4 DQ8 CAQ CAQ C 0 1 Y N N 37.059 -77.997 -26.126 1.664 -0.578 0.019 CAQ DQ8 5 DQ8 CAK CAK C 0 1 Y N N 39.082 -79.291 -25.770 2.478 -1.945 -1.802 CAK DQ8 6 DQ8 CAJ CAJ C 0 1 Y N N 38.420 -80.427 -26.194 1.189 -2.065 -2.277 CAJ DQ8 7 DQ8 CAP CAP C 0 1 Y N N 37.091 -80.350 -26.598 0.142 -1.451 -1.611 CAP DQ8 8 DQ8 CAY CAY C 0 1 Y N N 36.407 -79.151 -26.556 0.381 -0.707 -0.468 CAY DQ8 9 DQ8 CAZ CAZ C 0 1 N N N 34.974 -79.189 -27.068 -0.765 -0.037 0.245 CAZ DQ8 10 DQ8 CAX CAX C 0 1 Y N N 33.986 -78.229 -26.434 -1.772 -1.077 0.665 CAX DQ8 11 DQ8 CAN CAN C 0 1 Y N N 33.853 -78.136 -25.057 -2.818 -1.405 -0.177 CAN DQ8 12 DQ8 CAH CAH C 0 1 Y N N 32.913 -77.275 -24.504 -3.741 -2.359 0.209 CAH DQ8 13 DQ8 CAE CAE C 0 1 Y N N 32.112 -76.501 -25.340 -3.619 -2.984 1.436 CAE DQ8 14 DQ8 CAI CAI C 0 1 Y N N 32.233 -76.609 -26.724 -2.572 -2.656 2.277 CAI DQ8 15 DQ8 CAO CAO C 0 1 Y N N 33.169 -77.484 -27.263 -1.646 -1.706 1.890 CAO DQ8 16 DQ8 SAT SAT S 0 1 N N N 35.047 -78.786 -28.862 -0.141 0.828 1.712 SAT DQ8 17 DQ8 CAS CAS C 0 1 N N N 35.663 -77.038 -28.921 0.888 2.143 1.004 CAS DQ8 18 DQ8 CAR CAR C 0 1 N N N 35.864 -76.382 -30.312 1.608 2.890 2.129 CAR DQ8 19 DQ8 NAB NAB N 0 1 N N N 36.878 -77.087 -31.111 2.441 3.955 1.555 NAB DQ8 20 DQ8 CAW CAW C 0 1 Y N N 34.405 -80.580 -27.048 -1.422 0.954 -0.680 CAW DQ8 21 DQ8 CAL CAL C 0 1 Y N N 34.268 -81.309 -25.874 -2.560 1.627 -0.277 CAL DQ8 22 DQ8 CAF CAF C 0 1 Y N N 33.716 -82.592 -25.905 -3.163 2.536 -1.126 CAF DQ8 23 DQ8 CAD CAD C 0 1 Y N N 33.309 -83.147 -27.115 -2.628 2.772 -2.378 CAD DQ8 24 DQ8 CAG CAG C 0 1 Y N N 33.448 -82.407 -28.282 -1.490 2.100 -2.782 CAG DQ8 25 DQ8 CAM CAM C 0 1 Y N N 33.988 -81.125 -28.246 -0.884 1.194 -1.931 CAM DQ8 26 DQ8 HAA1 HAA1 H 0 0 N N N 41.156 -76.280 -24.532 6.174 -1.530 -0.326 HAA1 DQ8 27 DQ8 HAA2 HAA2 H 0 0 N N N 40.853 -78.047 -24.430 5.072 -2.816 -0.873 HAA2 DQ8 28 DQ8 HAA3 HAA3 H 0 0 N N N 41.178 -77.282 -26.022 5.303 -1.360 -1.870 HAA3 DQ8 29 DQ8 HAQ HAQ H 0 1 N N N 36.549 -77.045 -26.124 1.849 0.003 0.910 HAQ DQ8 30 DQ8 HAK HAK H 0 1 N N N 40.127 -79.335 -25.499 3.293 -2.425 -2.323 HAK DQ8 31 DQ8 HAJ HAJ H 0 1 N N N 38.935 -81.376 -26.212 0.995 -2.640 -3.170 HAJ DQ8 32 DQ8 HAP HAP H 0 1 N N N 36.588 -81.239 -26.949 -0.865 -1.548 -1.988 HAP DQ8 33 DQ8 HAN HAN H 0 1 N N N 34.481 -78.734 -24.413 -2.914 -0.917 -1.135 HAN DQ8 34 DQ8 HAO HAO H 0 1 N N N 33.258 -77.582 -28.335 -0.826 -1.452 2.546 HAO DQ8 35 DQ8 HAH HAH H 0 1 N N N 32.804 -77.206 -23.432 -4.559 -2.615 -0.449 HAH DQ8 36 DQ8 HAE HAE H 0 1 N N N 31.395 -75.815 -24.914 -4.341 -3.728 1.737 HAE DQ8 37 DQ8 HAI HAI H 0 1 N N N 31.604 -76.017 -27.373 -2.477 -3.144 3.236 HAI DQ8 38 DQ8 HAS1 HAS1 H 0 0 N N N 34.941 -76.418 -28.369 1.625 1.705 0.330 HAS1 DQ8 39 DQ8 HAS2 HAS2 H 0 0 N N N 36.635 -77.016 -28.406 0.258 2.839 0.451 HAS2 DQ8 40 DQ8 HAR1 HAR1 H 0 0 N N N 34.908 -76.401 -30.855 0.872 3.328 2.803 HAR1 DQ8 41 DQ8 HAR2 HAR2 H 0 0 N N N 36.185 -75.339 -30.170 2.238 2.193 2.682 HAR2 DQ8 42 DQ8 HAB1 HAB1 H 0 0 N N N 36.978 -76.635 -31.997 1.890 4.577 0.984 HAB1 DQ8 43 DQ8 HAB2 HAB2 H 0 0 N N N 37.753 -77.070 -30.628 2.927 4.463 2.279 HAB2 DQ8 44 DQ8 HAL HAL H 0 1 N N N 34.589 -80.883 -24.935 -2.978 1.443 0.702 HAL DQ8 45 DQ8 HAM HAM H 0 1 N N N 34.081 -80.554 -29.158 0.007 0.671 -2.245 HAM DQ8 46 DQ8 HAF HAF H 0 1 N N N 33.605 -83.154 -24.989 -4.052 3.062 -0.810 HAF DQ8 47 DQ8 HAD HAD H 0 1 N N N 32.890 -84.142 -27.146 -3.100 3.482 -3.042 HAD DQ8 48 DQ8 HAG HAG H 0 1 N N N 33.134 -82.830 -29.225 -1.072 2.284 -3.761 HAG DQ8 49 # 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 DQ8 CAA CAU SING N N 1 DQ8 CAU OAC DOUB N N 2 DQ8 CAU CAV SING N N 3 DQ8 CAV CAQ SING Y N 4 DQ8 CAV CAK DOUB Y N 5 DQ8 CAQ CAY DOUB Y N 6 DQ8 CAK CAJ SING Y N 7 DQ8 CAJ CAP DOUB Y N 8 DQ8 CAP CAY SING Y N 9 DQ8 CAY CAZ SING N N 10 DQ8 CAZ CAX SING N N 11 DQ8 CAZ SAT SING N N 12 DQ8 CAZ CAW SING N N 13 DQ8 CAX CAN SING Y N 14 DQ8 CAX CAO DOUB Y N 15 DQ8 CAN CAH DOUB Y N 16 DQ8 CAH CAE SING Y N 17 DQ8 CAE CAI DOUB Y N 18 DQ8 CAI CAO SING Y N 19 DQ8 SAT CAS SING N N 20 DQ8 CAS CAR SING N N 21 DQ8 CAR NAB SING N N 22 DQ8 CAW CAL SING Y N 23 DQ8 CAW CAM DOUB Y N 24 DQ8 CAL CAF DOUB Y N 25 DQ8 CAF CAD SING Y N 26 DQ8 CAD CAG DOUB Y N 27 DQ8 CAG CAM SING Y N 28 DQ8 CAA HAA1 SING N N 29 DQ8 CAA HAA2 SING N N 30 DQ8 CAA HAA3 SING N N 31 DQ8 CAQ HAQ SING N N 32 DQ8 CAK HAK SING N N 33 DQ8 CAJ HAJ SING N N 34 DQ8 CAP HAP SING N N 35 DQ8 CAN HAN SING N N 36 DQ8 CAO HAO SING N N 37 DQ8 CAH HAH SING N N 38 DQ8 CAE HAE SING N N 39 DQ8 CAI HAI SING N N 40 DQ8 CAS HAS1 SING N N 41 DQ8 CAS HAS2 SING N N 42 DQ8 CAR HAR1 SING N N 43 DQ8 CAR HAR2 SING N N 44 DQ8 NAB HAB1 SING N N 45 DQ8 NAB HAB2 SING N N 46 DQ8 CAL HAL SING N N 47 DQ8 CAM HAM SING N N 48 DQ8 CAF HAF SING N N 49 DQ8 CAD HAD SING N N 50 DQ8 CAG HAG SING N N 51 # 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 DQ8 SMILES ACDLabs 12.01 "O=C(c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3)C" DQ8 InChI InChI 1.03 "InChI=1S/C23H23NOS/c1-18(25)19-9-8-14-22(17-19)23(26-16-15-24,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17H,15-16,24H2,1H3" DQ8 InChIKey InChI 1.03 FYVIRCUVQLOZOS-UHFFFAOYSA-N DQ8 SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3" DQ8 SMILES CACTVS 3.385 "CC(=O)c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3" DQ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)c1cccc(c1)C(c2ccccc2)(c3ccccc3)SCCN" DQ8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)c1cccc(c1)C(c2ccccc2)(c3ccccc3)SCCN" # 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 DQ8 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone" DQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[3-[2-azanylethylsulfanyl(diphenyl)methyl]phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DQ8 "Create component" 2011-10-24 EBI DQ8 "Initial release" 2012-10-26 RCSB DQ8 "Modify descriptor" 2014-09-05 RCSB #