data_7FY # _chem_comp.id 7FY _chem_comp.name "~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2016-10-28 _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 341.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FY _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 5H8X _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 7FY CAG C1 C 0 1 N N N -10.467 -9.363 17.216 3.750 -0.531 1.305 CAG 7FY 1 7FY CAW C2 C 0 1 N N N -9.800 -8.974 16.050 3.739 -2.012 0.985 CAW 7FY 2 7FY OAD O1 O 0 1 N N N -9.422 -9.859 15.327 3.829 -2.857 1.844 OAD 7FY 3 7FY CAR C3 C 0 1 N N N -9.588 -7.657 15.727 3.608 -2.359 -0.472 CAR 7FY 4 7FY OAA O2 O 0 1 N N N -9.005 -7.306 14.702 4.378 -3.106 -1.028 OAA 7FY 5 7FY CAE C4 C 0 1 N N N -10.060 -6.689 16.617 2.446 -1.710 -1.196 CAE 7FY 6 7FY CAF C5 C 0 1 N N N -10.736 -7.049 17.786 2.257 -0.314 -0.680 CAF 7FY 7 7FY CAS C6 C 0 1 N N N -10.932 -8.377 18.093 2.800 0.183 0.389 CAS 7FY 8 7FY NAQ N1 N 0 1 N N N -11.631 -8.738 19.308 2.471 1.493 0.715 NAQ 7FY 9 7FY SAX S1 S 0 1 N N N -11.069 -8.379 20.812 1.431 2.349 -0.247 SAX 7FY 10 7FY OAB O3 O 0 1 N N N -10.030 -7.289 20.781 1.264 3.618 0.372 OAB 7FY 11 7FY OAC O4 O 0 1 N N N -12.226 -7.927 21.685 1.895 2.191 -1.581 OAC 7FY 12 7FY CAV C7 C 0 1 Y N N -10.349 -9.902 21.509 -0.135 1.546 -0.166 CAV 7FY 13 7FY CAP C8 C 0 1 Y N N -11.124 -11.063 21.494 -0.506 0.658 -1.159 CAP 7FY 14 7FY CAN C9 C 0 1 Y N N -10.609 -12.250 22.014 -1.732 0.026 -1.100 CAN 7FY 15 7FY CAO C10 C 0 1 Y N N -9.058 -9.927 22.044 -0.987 1.802 0.894 CAO 7FY 16 7FY CAM C11 C 0 1 Y N N -8.541 -11.133 22.575 -2.214 1.176 0.962 CAM 7FY 17 7FY CAU C12 C 0 1 Y N N -9.316 -12.290 22.552 -2.596 0.284 -0.038 CAU 7FY 18 7FY CAT C13 C 0 1 Y N N -8.813 -13.618 23.123 -3.915 -0.392 0.030 CAT 7FY 19 7FY CAK C14 C 0 1 Y N N -9.740 -14.616 23.452 -4.292 -1.292 -0.965 CAK 7FY 20 7FY CAI C15 C 0 1 Y N N -9.344 -15.837 23.992 -5.520 -1.918 -0.896 CAI 7FY 21 7FY CAH C16 C 0 1 Y N N -7.997 -16.077 24.197 -6.376 -1.654 0.157 CAH 7FY 22 7FY CAJ C17 C 0 1 Y N N -7.070 -15.087 23.866 -6.007 -0.761 1.148 CAJ 7FY 23 7FY CAL C18 C 0 1 Y N N -7.472 -13.854 23.334 -4.779 -0.134 1.093 CAL 7FY 24 7FY H1 H1 H 0 1 N N N -11.340 -9.956 16.905 3.441 -0.380 2.340 H1 7FY 25 7FY H2 H2 H 0 1 N N N -9.775 -10.001 17.786 4.756 -0.135 1.165 H2 7FY 26 7FY H3 H3 H 0 1 N N N -9.185 -6.101 16.931 2.656 -1.678 -2.265 H3 7FY 27 7FY H4 H4 H 0 1 N N N -10.746 -6.048 16.045 1.539 -2.289 -1.021 H4 7FY 28 7FY H5 H5 H 0 1 N N N -11.106 -6.283 18.451 1.610 0.337 -1.251 H5 7FY 29 7FY H6 H6 H 0 1 N N N -12.533 -8.311 19.243 2.852 1.906 1.506 H6 7FY 30 7FY H7 H7 H 0 1 N N N -12.121 -11.042 21.080 0.164 0.459 -1.982 H7 7FY 31 7FY H8 H8 H 0 1 N N N -11.212 -13.146 22.002 -2.021 -0.667 -1.877 H8 7FY 32 7FY H9 H9 H 0 1 N N N -8.457 -9.030 22.052 -0.690 2.493 1.669 H9 7FY 33 7FY H10 H10 H 0 1 N N N -7.547 -11.156 22.997 -2.879 1.377 1.790 H10 7FY 34 7FY H11 H11 H 0 1 N N N -10.791 -14.433 23.282 -3.624 -1.499 -1.788 H11 7FY 35 7FY H12 H12 H 0 1 N N N -10.078 -16.586 24.247 -5.813 -2.616 -1.667 H12 7FY 36 7FY H13 H13 H 0 1 N N N -7.666 -17.019 24.608 -7.336 -2.145 0.207 H13 7FY 37 7FY H14 H14 H 0 1 N N N -6.018 -15.276 24.024 -6.680 -0.558 1.968 H14 7FY 38 7FY H15 H15 H 0 1 N N N -6.739 -13.098 23.092 -4.490 0.558 1.869 H15 7FY 39 # 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 7FY OAA CAR DOUB N N 1 7FY OAD CAW DOUB N N 2 7FY CAR CAW SING N N 3 7FY CAR CAE SING N N 4 7FY CAW CAG SING N N 5 7FY CAE CAF SING N N 6 7FY CAG CAS SING N N 7 7FY CAF CAS DOUB N N 8 7FY CAS NAQ SING N N 9 7FY NAQ SAX SING N N 10 7FY OAB SAX DOUB N N 11 7FY SAX CAV SING N N 12 7FY SAX OAC DOUB N N 13 7FY CAP CAV DOUB Y N 14 7FY CAP CAN SING Y N 15 7FY CAV CAO SING Y N 16 7FY CAN CAU DOUB Y N 17 7FY CAO CAM DOUB Y N 18 7FY CAU CAM SING Y N 19 7FY CAU CAT SING N N 20 7FY CAT CAL DOUB Y N 21 7FY CAT CAK SING Y N 22 7FY CAL CAJ SING Y N 23 7FY CAK CAI DOUB Y N 24 7FY CAJ CAH DOUB Y N 25 7FY CAI CAH SING Y N 26 7FY CAG H1 SING N N 27 7FY CAG H2 SING N N 28 7FY CAE H3 SING N N 29 7FY CAE H4 SING N N 30 7FY CAF H5 SING N N 31 7FY NAQ H6 SING N N 32 7FY CAP H7 SING N N 33 7FY CAN H8 SING N N 34 7FY CAO H9 SING N N 35 7FY CAM H10 SING N N 36 7FY CAK H11 SING N N 37 7FY CAI H12 SING N N 38 7FY CAH H13 SING N N 39 7FY CAJ H14 SING N N 40 7FY CAL H15 SING N N 41 # 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 7FY InChI InChI 1.03 "InChI=1S/C18H15NO4S/c20-17-11-8-15(12-18(17)21)19-24(22,23)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-10,19H,11-12H2" 7FY InChIKey InChI 1.03 APAOLMVDZOWNQC-UHFFFAOYSA-N 7FY SMILES_CANONICAL CACTVS 3.385 "O=C1CC=C(CC1=O)N[S](=O)(=O)c2ccc(cc2)c3ccccc3" 7FY SMILES CACTVS 3.385 "O=C1CC=C(CC1=O)N[S](=O)(=O)c2ccc(cc2)c3ccccc3" 7FY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC3=CCC(=O)C(=O)C3" 7FY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC3=CCC(=O)C(=O)C3" # 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 7FY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7FY "Create component" 2016-10-19 EBI 7FY "Initial release" 2016-11-02 RCSB #