data_4DS # _chem_comp.id 4DS _chem_comp.name ;4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 N2 O6 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-16 _chem_comp.pdbx_modified_date 2014-04-15 _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 454.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DS _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 4CLZ _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 4DS OAA OAA O 0 1 N N N -29.242 -48.417 1.155 1.483 -3.713 -1.218 OAA 4DS 1 4DS SAB SAB S 0 1 N N N -28.845 -49.677 1.924 1.752 -3.218 0.197 SAB 4DS 2 4DS OAC OAC O 0 1 N N N -29.607 -49.911 3.143 0.482 -2.957 0.778 OAC 4DS 3 4DS OAD OAD O 0 1 N N N -27.410 -49.515 2.230 2.696 -4.116 0.763 OAD 4DS 4 4DS CAE CAE C 0 1 Y N N -29.069 -51.133 0.876 2.566 -1.661 0.059 CAE 4DS 5 4DS CAF CAF C 0 1 Y N N -29.874 -52.170 1.336 3.915 -1.606 0.102 CAF 4DS 6 4DS CAG CAG C 0 1 Y N N -30.088 -53.310 0.562 4.584 -0.305 -0.014 CAG 4DS 7 4DS CAH CAH C 0 1 Y N N -29.476 -53.443 -0.685 3.762 0.902 -0.173 CAH 4DS 8 4DS CAI CAI C 0 1 Y N N -28.644 -52.403 -1.142 2.417 0.785 -0.210 CAI 4DS 9 4DS CAJ CAJ C 0 1 Y N N -28.438 -51.242 -0.371 1.800 -0.483 -0.101 CAJ 4DS 10 4DS CAK CAK C 0 1 N N N -27.618 -50.181 -0.765 0.403 -0.572 -0.142 CAK 4DS 11 4DS CAL CAL C 0 1 N N N -27.103 -49.950 -2.042 -0.371 0.557 0.079 CAL 4DS 12 4DS CAM CAM C 0 1 Y N N -26.215 -48.878 -2.287 -1.768 0.467 0.037 CAM 4DS 13 4DS CAN CAN C 0 1 Y N N -25.879 -48.461 -3.582 -2.539 1.653 0.038 CAN 4DS 14 4DS CAO CAO C 0 1 Y N N -25.012 -47.384 -3.836 -3.888 1.598 -0.001 CAO 4DS 15 4DS CAP CAP C 0 1 Y N N -24.422 -46.717 -2.748 -4.552 0.289 -0.045 CAP 4DS 16 4DS CAQ CAQ C 0 1 Y N N -24.763 -47.123 -1.454 -3.725 -0.924 -0.045 CAQ 4DS 17 4DS CAR CAR C 0 1 Y N N -25.639 -48.196 -1.228 -2.380 -0.807 -0.010 CAR 4DS 18 4DS NAS NAS N 0 1 N N N -23.598 -45.681 -2.785 -5.867 0.205 -0.083 NAS 4DS 19 4DS CAT CAT C 0 1 N N N -22.886 -45.087 -3.603 -6.421 -0.915 -0.121 CAT 4DS 20 4DS SAU SAU S 0 1 N N N -21.885 -44.141 -4.587 -7.109 -2.307 -0.167 SAU 4DS 21 4DS SAV SAV S 0 1 N N N -26.609 -49.265 -4.921 -1.731 3.218 0.091 SAV 4DS 22 4DS OAW OAW O 0 1 N N N -26.204 -50.708 -4.990 -2.764 4.243 0.537 OAW 4DS 23 4DS OAX OAX O 0 1 N N N -26.146 -48.583 -6.111 -0.769 3.138 1.134 OAX 4DS 24 4DS OAY OAY O 0 1 N N N -28.067 -49.149 -4.723 -1.397 3.543 -1.251 OAY 4DS 25 4DS NAZ NAZ N 0 1 N N N -30.865 -54.216 1.121 5.899 -0.221 0.026 NAZ 4DS 26 4DS CBA CBA C 0 1 N N N -31.271 -55.232 0.671 6.457 0.893 -0.074 CBA 4DS 27 4DS SBB SBB S 0 1 N N N -31.898 -56.624 0.196 7.151 2.278 -0.198 SBB 4DS 28 4DS HOA HOA H 0 1 N N N -28.485 -47.850 1.064 1.035 -4.568 -1.257 HOA 4DS 29 4DS HAF HAF H 0 1 N N N -30.340 -52.091 2.307 4.494 -2.509 0.221 HAF 4DS 30 4DS HAH HAH H 0 1 N N N -29.637 -54.325 -1.287 4.228 1.872 -0.261 HAH 4DS 31 4DS HAI HAI H 0 1 N N N -28.155 -52.497 -2.100 1.807 1.668 -0.327 HAI 4DS 32 4DS HAK HAK H 0 1 N N N -27.355 -49.464 -0.001 -0.072 -1.521 -0.346 HAK 4DS 33 4DS HAL HAL H 0 1 N N N -27.388 -50.601 -2.856 0.104 1.505 0.282 HAL 4DS 34 4DS HAR HAR H 0 1 N N N -25.867 -48.494 -0.215 -1.766 -1.695 -0.014 HAR 4DS 35 4DS HAO HAO H 0 1 N N N -24.803 -47.074 -4.849 -4.472 2.506 0.001 HAO 4DS 36 4DS HOW HOW H 0 1 N N N -25.731 -50.866 -5.798 -2.421 5.145 0.600 HOW 4DS 37 4DS HAQ HAQ H 0 1 N N N -24.342 -46.599 -0.609 -4.188 -1.900 -0.077 HAQ 4DS 38 # 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 4DS OAA HOA SING N N 1 4DS OAA SAB SING N N 2 4DS CAE SAB SING N N 3 4DS SAB OAD DOUB N N 4 4DS SAB OAC DOUB N N 5 4DS CAJ CAE DOUB Y N 6 4DS CAE CAF SING Y N 7 4DS CAG CAF DOUB Y N 8 4DS CAF HAF SING N N 9 4DS CAH CAG SING Y N 10 4DS CAG NAZ SING N N 11 4DS HAH CAH SING N N 12 4DS CAI CAH DOUB Y N 13 4DS HAI CAI SING N N 14 4DS CAI CAJ SING Y N 15 4DS CAK CAJ SING N N 16 4DS CAL CAK DOUB N E 17 4DS CAK HAK SING N N 18 4DS HAL CAL SING N N 19 4DS CAM CAL SING N N 20 4DS CAN CAM DOUB Y N 21 4DS CAM CAR SING Y N 22 4DS SAV CAN SING N N 23 4DS CAO CAN SING Y N 24 4DS HAO CAO SING N N 25 4DS CAO CAP DOUB Y N 26 4DS NAS CAP SING N N 27 4DS CAP CAQ SING Y N 28 4DS CAQ CAR DOUB Y N 29 4DS CAQ HAQ SING N N 30 4DS CAR HAR SING N N 31 4DS CAT NAS DOUB N N 32 4DS SAU CAT DOUB N N 33 4DS OAX SAV DOUB N N 34 4DS OAW SAV SING N N 35 4DS SAV OAY DOUB N N 36 4DS HOW OAW SING N N 37 4DS CBA NAZ DOUB N N 38 4DS SBB CBA DOUB N N 39 # 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 4DS SMILES ACDLabs 12.01 "O=S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=S)cc2S(=O)(=O)O" 4DS InChI InChI 1.03 "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+" 4DS InChIKey InChI 1.03 YSCNMFDFYJUPEF-OWOJBTEDSA-N 4DS SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S" 4DS SMILES CACTVS 3.385 "O[S](=O)(=O)c1cc(ccc1C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S" 4DS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S" 4DS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1N=C=S)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S" # 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 4DS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DS "Create component" 2014-01-16 EBI 4DS "Initial release" 2014-03-05 RCSB 4DS "Other modification" 2014-04-15 EBI #