data_Y0X # _chem_comp.id Y0X _chem_comp.name ;6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H28 N6 O16 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-06 _chem_comp.pdbx_modified_date 2012-07-13 _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 904.877 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y0X _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 3U18 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 Y0X S S S 0 1 N N N -34.915 7.988 2.226 11.623 2.815 0.030 S Y0X 1 Y0X O1 O1 O 0 1 N N N -35.106 6.626 2.745 11.887 3.137 1.388 O1 Y0X 2 Y0X O2 O2 O 0 1 N N N -35.984 8.288 1.240 10.711 3.546 -0.779 O2 Y0X 3 Y0X O4 O4 O 0 1 N N N -34.889 9.084 3.209 12.963 2.856 -0.691 O4 Y0X 4 Y0X CAA CAA C 0 1 N N N -23.784 7.563 1.651 1.947 4.057 0.011 CAA Y0X 5 Y0X CAB CAB C 0 1 N N N -22.625 1.540 7.284 -1.948 -4.056 -0.027 CAB Y0X 6 Y0X NAC NAC N 0 1 N N N -29.841 7.975 -0.805 9.829 -2.859 -0.021 NAC Y0X 7 Y0X NAD NAD N 0 1 N N N -16.768 -0.218 10.063 -9.829 2.859 0.026 NAD Y0X 8 Y0X OAE OAE O 0 1 N N N -33.830 8.228 -2.689 13.177 -2.658 -1.369 OAE Y0X 9 Y0X OAF OAF O 0 1 N N N -31.745 7.124 -3.125 12.248 -3.539 0.778 OAF Y0X 10 Y0X OAG OAG O 0 1 N N N -11.608 3.102 7.700 -11.891 -3.151 1.376 OAG Y0X 11 Y0X OAH OAH O 0 1 N N N -10.746 1.858 9.537 -10.709 -3.538 -0.792 OAH Y0X 12 Y0X OAI OAI O 0 1 N N N -12.861 -1.938 10.870 -12.256 3.532 -0.776 OAI Y0X 13 Y0X OAJ OAJ O 0 1 N N N -15.056 -2.485 10.103 -13.162 2.671 1.388 OAJ Y0X 14 Y0X OAK OAK O 0 1 N N N -28.648 7.653 1.462 7.463 -2.070 -0.018 OAK Y0X 15 Y0X OAL OAL O 0 1 N N N -18.146 1.838 9.015 -7.463 2.070 0.021 OAL Y0X 16 Y0X OAM OAM O 0 1 N N N -31.755 9.650 -2.593 13.998 -1.961 0.728 OAM Y0X 17 Y0X OAN OAN O 0 1 N N N -11.804 4.017 9.880 -12.961 -2.849 -0.703 OAN Y0X 18 Y0X OAO OAO O 0 1 N N N -14.785 -1.508 12.220 -14.006 1.954 -0.693 OAO Y0X 19 Y0X CAP CAP C 0 1 Y N N -23.876 6.677 4.459 1.165 1.472 -0.003 CAP Y0X 20 Y0X CAQ CAQ C 0 1 Y N N -21.527 6.429 6.436 -1.651 0.898 0.004 CAQ Y0X 21 Y0X CAR CAR C 0 1 Y N N -25.058 7.037 3.754 2.519 1.750 -0.001 CAR Y0X 22 Y0X CAS CAS C 0 1 Y N N -20.394 5.833 7.020 -3.000 0.628 0.007 CAS Y0X 23 Y0X CAT CAT C 0 1 Y N N -31.090 7.439 4.238 7.419 1.601 0.000 CAT Y0X 24 Y0X CAU CAU C 0 1 Y N N -15.687 4.494 8.080 -7.419 -1.601 0.014 CAU Y0X 25 Y0X CAV CAV C 0 1 Y N N -33.476 8.128 -0.008 11.981 0.126 0.008 CAV Y0X 26 Y0X CAW CAW C 0 1 Y N N -32.264 7.636 3.532 8.743 1.893 0.009 CAW Y0X 27 Y0X CAX CAX C 0 1 Y N N -33.502 7.979 1.386 11.072 1.142 0.013 CAX Y0X 28 Y0X CAY CAY C 0 1 Y N N -14.508 3.862 8.488 -8.743 -1.893 0.016 CAY Y0X 29 Y0X CAZ CAZ C 0 1 Y N N -25.272 5.870 6.335 1.651 -0.898 -0.020 CAZ Y0X 30 Y0X CBA CBA C 0 1 Y N N -22.750 4.317 6.780 -1.165 -1.472 -0.013 CBA Y0X 31 Y0X CBB CBB C 0 1 Y N N -13.169 0.706 9.984 -11.980 -0.126 0.026 CBB Y0X 32 Y0X NBC NBC N 0 1 N N N -28.665 7.245 4.257 5.637 -0.002 -0.009 NBC Y0X 33 Y0X NBD NBD N 0 1 N N N -18.046 4.459 7.897 -5.637 0.002 0.013 NBD Y0X 34 Y0X NBE NBE N 0 1 N N N -27.495 7.202 3.654 4.785 0.966 -0.004 NBE Y0X 35 Y0X NBF NBF N 0 1 N N N -19.285 3.854 7.890 -4.785 -0.966 0.009 NBF Y0X 36 Y0X OBG OBG O 0 1 N N N -24.991 7.545 2.466 2.949 3.038 0.006 OBG Y0X 37 Y0X OBH OBH O 0 1 N N N -21.527 2.385 7.686 -2.949 -3.038 -0.005 OBH Y0X 38 Y0X CBI CBI C 0 1 Y N N -30.999 7.972 -0.076 10.230 -1.527 -0.014 CBI Y0X 39 Y0X CBJ CBJ C 0 1 Y N N -15.604 0.530 9.848 -10.230 1.527 0.025 CBJ Y0X 40 Y0X CBK CBK C 0 1 Y N N -24.010 6.125 5.762 0.726 0.148 -0.010 CBK Y0X 41 Y0X CBL CBL C 0 1 Y N N -22.710 5.666 6.373 -0.725 -0.148 -0.006 CBL Y0X 42 Y0X CBM CBM C 0 1 Y N N -29.834 7.623 2.146 7.892 -0.784 -0.012 CBM Y0X 43 Y0X CBN CBN C 0 1 Y N N -16.942 2.466 8.868 -7.892 0.784 0.019 CBN Y0X 44 Y0X CBO CBO C 0 1 Y N N -29.862 7.463 3.545 6.973 0.266 -0.007 CBO Y0X 45 Y0X CBP CBP C 0 1 Y N N -16.915 3.844 8.249 -6.973 -0.266 0.015 CBP Y0X 46 Y0X CBQ CBQ C 0 1 Y N N -26.311 6.880 4.374 3.448 0.697 -0.006 CBQ Y0X 47 Y0X CBR CBR C 0 1 Y N N -20.413 4.497 7.401 -3.448 -0.697 0.006 CBR Y0X 48 Y0X CBS CBS C 0 1 Y N N -26.439 6.257 5.634 3.000 -0.628 -0.013 CBS Y0X 49 Y0X CBT CBT C 0 1 Y N N -21.555 3.734 7.293 -2.519 -1.750 0.002 CBT Y0X 50 Y0X CBU CBU C 0 1 Y N N -32.292 8.120 -0.777 11.572 -1.203 -0.011 CBU Y0X 51 Y0X CBV CBV C 0 1 Y N N -14.374 -0.045 10.184 -11.572 1.203 0.028 CBV Y0X 52 Y0X CBW CBW C 0 1 Y N N -13.198 1.992 9.400 -11.072 -1.142 0.022 CBW Y0X 53 Y0X CBX CBX C 0 1 Y N N -32.225 7.806 2.131 9.698 0.856 0.004 CBX Y0X 54 Y0X CBY CBY C 0 1 Y N N -14.471 2.565 9.050 -9.698 -0.856 0.020 CBY Y0X 55 Y0X CBZ CBZ C 0 1 Y N N -31.021 7.794 1.421 9.268 -0.494 -0.009 CBZ Y0X 56 Y0X CCA CCA C 0 1 Y N N -15.676 1.832 9.246 -9.268 0.494 0.021 CCA Y0X 57 Y0X SCB SCB S 0 1 N N N -32.358 8.292 -2.401 12.779 -2.487 -0.016 SCB Y0X 58 Y0X SCC SCC S 0 1 N N N -11.736 2.792 9.126 -11.623 -2.816 0.021 SCC Y0X 59 Y0X SCD SCD S 0 1 N N N -14.266 -1.561 10.855 -12.778 2.487 0.033 SCD Y0X 60 Y0X HO4 HO4 H 0 1 N N N -35.555 9.724 2.988 13.358 3.737 -0.738 HO4 Y0X 61 Y0X HAA HAA H 0 1 N N N -24.007 8.019 0.675 2.426 5.036 0.017 HAA Y0X 62 Y0X HAAA HAAA H 0 0 N N N -23.006 8.150 2.161 1.327 3.960 -0.879 HAAA Y0X 63 Y0X HAAB HAAB H 0 0 N N N -23.427 6.533 1.501 1.326 3.951 0.900 HAAB Y0X 64 Y0X HAB HAB H 0 1 N N N -22.462 0.521 7.664 -1.338 -3.947 -0.924 HAB Y0X 65 Y0X HABA HABA H 0 0 N N N -23.564 1.938 7.696 -1.315 -3.964 0.855 HABA Y0X 66 Y0X HABB HABB H 0 0 N N N -22.687 1.517 6.186 -2.426 -5.036 -0.031 HABB Y0X 67 Y0X HNAC HNAC H 0 0 N N N -29.059 7.866 -0.191 10.383 -3.530 -0.451 HNAC Y0X 68 Y0X HNAA HNAA H 0 0 N N N -29.858 7.219 -1.460 8.996 -3.118 0.403 HNAA Y0X 69 Y0X HNAD HNAD H 0 0 N N N -16.530 -1.092 10.488 -10.382 3.532 0.453 HNAD Y0X 70 Y0X HNAB HNAB H 0 0 N N N -17.383 0.289 10.667 -8.997 3.116 -0.400 HNAB Y0X 71 Y0X HOAK HOAK H 0 0 N N N -27.928 7.525 2.069 7.339 -2.439 -0.903 HOAK Y0X 72 Y0X HOAL HOAL H 0 0 N N N -18.013 0.986 9.415 -7.337 2.441 0.904 HOAL Y0X 73 Y0X HOAM HOAM H 0 0 N N N -32.428 10.259 -2.873 14.728 -2.594 0.783 HOAM Y0X 74 Y0X HOAN HOAN H 0 0 N N N -11.751 4.758 9.287 -13.356 -3.730 -0.760 HOAN Y0X 75 Y0X HOAO HOAO H 0 0 N N N -15.527 -2.096 12.300 -14.736 2.586 -0.747 HOAO Y0X 76 Y0X HAP HAP H 0 1 N N N -22.902 6.819 4.015 0.448 2.280 0.006 HAP Y0X 77 Y0X HAQ HAQ H 0 1 N N N -21.491 7.437 6.049 -1.306 1.922 0.005 HAQ Y0X 78 Y0X HAS HAS H 0 1 N N N -19.501 6.420 7.174 -3.713 1.439 0.011 HAS Y0X 79 Y0X HAT HAT H 0 1 N N N -31.114 7.269 5.304 6.697 2.404 0.004 HAT Y0X 80 Y0X HAU HAU H 0 1 N N N -15.650 5.478 7.637 -6.697 -2.404 0.015 HAU Y0X 81 Y0X HAV HAV H 0 1 N N N -34.416 8.256 -0.523 13.035 0.357 0.014 HAV Y0X 82 Y0X HAW HAW H 0 1 N N N -33.210 7.660 4.053 9.068 2.923 0.019 HAW Y0X 83 Y0X HAY HAY H 0 1 N N N -13.575 4.393 8.367 -9.068 -2.923 0.014 HAY Y0X 84 Y0X HAZ HAZ H 0 1 N N N -25.348 5.385 7.297 1.306 -1.921 -0.025 HAZ Y0X 85 Y0X HBA HBA H 0 1 N N N -23.661 3.741 6.705 -0.448 -2.279 -0.031 HBA Y0X 86 Y0X HBB HBB H 0 1 N N N -12.223 0.281 10.285 -13.035 -0.357 0.027 HBB Y0X 87 Y0X HBS HBS H 0 1 N N N -27.416 6.078 6.058 3.713 -1.439 -0.017 HBS Y0X 88 # 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 Y0X O2 S DOUB N N 1 Y0X CAX S SING N N 2 Y0X S O1 DOUB N N 3 Y0X S O4 SING N N 4 Y0X O4 HO4 SING N N 5 Y0X CAA OBG SING N N 6 Y0X CAA HAA SING N N 7 Y0X CAA HAAA SING N N 8 Y0X CAA HAAB SING N N 9 Y0X CAB OBH SING N N 10 Y0X CAB HAB SING N N 11 Y0X CAB HABA SING N N 12 Y0X CAB HABB SING N N 13 Y0X NAC CBI SING N N 14 Y0X NAC HNAC SING N N 15 Y0X NAC HNAA SING N N 16 Y0X CBJ NAD SING N N 17 Y0X NAD HNAD SING N N 18 Y0X NAD HNAB SING N N 19 Y0X OAE SCB DOUB N N 20 Y0X OAF SCB DOUB N N 21 Y0X OAG SCC DOUB N N 22 Y0X SCC OAH DOUB N N 23 Y0X SCD OAI DOUB N N 24 Y0X OAJ SCD DOUB N N 25 Y0X OAK CBM SING N N 26 Y0X OAK HOAK SING N N 27 Y0X CBN OAL SING N N 28 Y0X OAL HOAL SING N N 29 Y0X OAM SCB SING N N 30 Y0X OAM HOAM SING N N 31 Y0X SCC OAN SING N N 32 Y0X OAN HOAN SING N N 33 Y0X SCD OAO SING N N 34 Y0X OAO HOAO SING N N 35 Y0X CAR CAP DOUB Y N 36 Y0X CAP CBK SING Y N 37 Y0X CAP HAP SING N N 38 Y0X CBL CAQ DOUB Y N 39 Y0X CAQ CAS SING Y N 40 Y0X CAQ HAQ SING N N 41 Y0X OBG CAR SING N N 42 Y0X CAR CBQ SING Y N 43 Y0X CAS CBR DOUB Y N 44 Y0X CAS HAS SING N N 45 Y0X CAW CAT DOUB Y N 46 Y0X CBO CAT SING Y N 47 Y0X CAT HAT SING N N 48 Y0X CAU CBP DOUB Y N 49 Y0X CAU CAY SING Y N 50 Y0X CAU HAU SING N N 51 Y0X CBU CAV DOUB Y N 52 Y0X CAV CAX SING Y N 53 Y0X CAV HAV SING N N 54 Y0X CBX CAW SING Y N 55 Y0X CAW HAW SING N N 56 Y0X CAX CBX DOUB Y N 57 Y0X CAY CBY DOUB Y N 58 Y0X CAY HAY SING N N 59 Y0X CBS CAZ SING Y N 60 Y0X CBK CAZ DOUB Y N 61 Y0X CAZ HAZ SING N N 62 Y0X CBL CBA SING Y N 63 Y0X CBA CBT DOUB Y N 64 Y0X CBA HBA SING N N 65 Y0X CBW CBB DOUB Y N 66 Y0X CBB CBV SING Y N 67 Y0X CBB HBB SING N N 68 Y0X CBO NBC SING N N 69 Y0X NBE NBC DOUB N N 70 Y0X NBF NBD DOUB N N 71 Y0X NBD CBP SING N N 72 Y0X NBE CBQ SING N N 73 Y0X CBR NBF SING N N 74 Y0X CBT OBH SING N N 75 Y0X CBU CBI SING Y N 76 Y0X CBI CBZ DOUB Y N 77 Y0X CCA CBJ SING Y N 78 Y0X CBJ CBV DOUB Y N 79 Y0X CBK CBL SING N N 80 Y0X CBZ CBM SING Y N 81 Y0X CBM CBO DOUB Y N 82 Y0X CBP CBN SING Y N 83 Y0X CBN CCA DOUB Y N 84 Y0X CBQ CBS DOUB Y N 85 Y0X CBT CBR SING Y N 86 Y0X CBS HBS SING N N 87 Y0X SCB CBU SING N N 88 Y0X CBV SCD SING N N 89 Y0X CBY CBW SING Y N 90 Y0X SCC CBW SING N N 91 Y0X CBZ CBX SING Y N 92 Y0X CBY CCA SING Y N 93 # 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 Y0X SMILES ACDLabs 12.01 "O=S(=O)(O)c6c5ccc(/N=N/c1ccc(cc1OC)c4ccc(/N=N/c3ccc2c(cc(c(c2c3O)N)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4)c(O)c5c(N)c(c6)S(=O)(=O)O" Y0X InChI InChI 1.03 ;InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ ; Y0X InChIKey InChI 1.03 OHMJKMNGYYWCHB-HVMBLDELSA-N Y0X SMILES_CANONICAL CACTVS 3.370 "COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(OC)c4" Y0X SMILES CACTVS 3.370 "COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(OC)c4" Y0X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)N)O)OC)/N=N/c5c(c6c(c(cc(c6cc5)S(=O)(=O)O)S(=O)(=O)O)N)O" Y0X SMILES "OpenEye OEToolkits" 1.7.2 "COc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)OC)N=Nc5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O" # 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 Y0X "SYSTEMATIC NAME" ACDLabs 12.01 ;6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid) ; Y0X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-azanyl-6-[(E)-[4-[4-[(E)-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methoxy-phenyl]-2-methoxy-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic 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 Y0X "Create component" 2011-10-06 RCSB #