data_CGO # _chem_comp.id CGO _chem_comp.name "sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H22 N6 Na2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "congo red" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 696.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGO _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 Y _chem_comp.pdbx_model_coordinates_db_code 2LBU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CGO OAA OAA O -1 1 N N N -12.786 -0.040 -18.371 ? ? ? OAA CGO 1 CGO CAB CAB C 0 1 Y N N 8.527 -8.684 -16.171 ? ? ? CAB CGO 2 CGO OAC OAC O 0 1 N N N -11.404 1.905 -18.876 ? ? ? OAC CGO 3 CGO SAD SAD S 0 1 N N N -11.380 0.433 -18.595 ? ? ? SAD CGO 4 CGO OAE OAE O 0 1 N N N -10.825 -0.269 -19.798 ? ? ? OAE CGO 5 CGO CAF CAF C 0 1 Y N N -12.471 1.607 -14.538 ? ? ? CAF CGO 6 CGO CAG CAG C 0 1 Y N N -12.034 1.205 -15.795 ? ? ? CAG CGO 7 CGO CAH CAH C 0 1 Y N N -10.835 0.514 -15.928 ? ? ? CAH CGO 8 CGO CAI CAI C 0 1 Y N N -10.405 0.100 -17.183 ? ? ? CAI CGO 9 CGO CAJ CAJ C 0 1 Y N N -9.204 -0.589 -17.307 ? ? ? CAJ CGO 10 CGO CAK CAK C 0 1 Y N N -11.701 1.324 -13.414 ? ? ? CAK CGO 11 CGO CAL CAL C 0 1 Y N N -10.503 0.633 -13.549 ? ? ? CAL CGO 12 CGO CAM CAM C 0 1 Y N N -10.070 0.226 -14.805 ? ? ? CAM CGO 13 CGO CAN CAN C 0 1 Y N N -8.871 -0.466 -14.929 ? ? ? CAN CGO 14 CGO CAO CAO C 0 1 Y N N -8.428 -0.866 -16.187 ? ? ? CAO CGO 15 CGO NAP NAP N 0 1 N N N -7.223 -1.401 -16.381 ? ? ? NAP CGO 16 CGO NAQ NAQ N 0 1 N N N -6.418 -1.554 -15.466 ? ? ? NAQ CGO 17 CGO CAR CAR C 0 1 Y N N -5.232 -2.107 -15.710 ? ? ? CAR CGO 18 CGO CAS CAS C 0 1 Y N N -4.916 -2.533 -16.994 ? ? ? CAS CGO 19 CGO CAT CAT C 0 1 Y N N -3.686 -3.127 -17.246 ? ? ? CAT CGO 20 CGO OAU OAU O -1 1 N N N 6.667 -9.724 -19.375 ? ? ? OAU CGO 21 CGO NAV NAV N 0 1 N N N -8.256 -0.859 -13.816 ? ? ? NAV CGO 22 CGO CAW CAW C 0 1 Y N N -4.319 -2.272 -14.678 ? ? ? CAW CGO 23 CGO CAX CAX C 0 1 Y N N -3.086 -2.867 -14.926 ? ? ? CAX CGO 24 CGO CAY CAY C 0 1 Y N N -2.772 -3.295 -16.213 ? ? ? CAY CGO 25 CGO CAZ CAZ C 0 1 Y N N -1.549 -3.911 -16.464 ? ? ? CAZ CGO 26 CGO CBA CBA C 0 1 Y N N -0.595 -4.012 -15.455 ? ? ? CBA CGO 27 CGO CBB CBB C 0 1 Y N N 0.616 -4.643 -15.708 ? ? ? CBB CGO 28 CGO SBC SBC S 0 1 N N N 5.750 -8.547 -19.542 ? ? ? SBC CGO 29 CGO NBD NBD N 0 1 N N N 4.696 -6.130 -14.313 ? ? ? NBD CGO 30 CGO OBE OBE O 0 1 N N N 6.381 -7.561 -20.478 ? ? ? OBE CGO 31 CGO OBF OBF O 0 1 N N N 4.457 -9.034 -20.125 ? ? ? OBF CGO 32 CGO CBG CBG C 0 1 Y N N -1.288 -4.436 -17.724 ? ? ? CBG CGO 33 CGO CBH CBH C 0 1 Y N N -0.076 -5.068 -17.977 ? ? ? CBH CGO 34 CGO CBI CBI C 0 1 Y N N 0.878 -5.170 -16.968 ? ? ? CBI CGO 35 CGO NBJ NBJ N 0 1 N N N 2.026 -5.799 -17.203 ? ? ? NBJ CGO 36 CGO NBK NBK N 0 1 N N N 2.858 -5.914 -16.304 ? ? ? NBK CGO 37 CGO CBL CBL C 0 1 Y N N 4.008 -6.546 -16.528 ? ? ? CBL CGO 38 CGO CBM CBM C 0 1 Y N N 4.943 -6.664 -15.506 ? ? ? CBM CGO 39 CGO CBN CBN C 0 1 Y N N 6.133 -7.347 -15.726 ? ? ? CBN CGO 40 CGO CBO CBO C 0 1 Y N N 7.070 -7.449 -14.706 ? ? ? CBO CGO 41 CGO CBP CBP C 0 1 Y N N 8.269 -8.116 -14.928 ? ? ? CBP CGO 42 CGO CBQ CBQ C 0 1 Y N N 4.265 -7.110 -17.773 ? ? ? CBQ CGO 43 CGO CBR CBR C 0 1 Y N N 5.453 -7.798 -17.990 ? ? ? CBR CGO 44 CGO CBS CBS C 0 1 Y N N 6.388 -7.915 -16.968 ? ? ? CBS CGO 45 CGO CBT CBT C 0 1 Y N N 7.586 -8.583 -17.191 ? ? ? CBT CGO 46 CGO NAA NAA NA 1 0 N N N -13.016 -0.677 -19.037 ? ? ? NAA CGO 47 CGO HAB HAB H 0 1 N N N 9.458 -9.204 -16.345 ? ? ? HAB CGO 48 CGO HAF HAF H 0 1 N N N -13.406 2.138 -14.434 ? ? ? HAF CGO 49 CGO HAG HAG H 0 1 N N N -12.627 1.430 -16.669 ? ? ? HAG CGO 50 CGO HAJ HAJ H 0 1 N N N -8.871 -0.912 -18.282 ? ? ? HAJ CGO 51 CGO HAK HAK H 0 1 N N N -12.034 1.641 -12.437 ? ? ? HAK CGO 52 CGO HAL HAL H 0 1 N N N -9.907 0.412 -12.676 ? ? ? HAL CGO 53 CGO HAS HAS H 0 1 N N N -5.627 -2.402 -17.796 ? ? ? HAS CGO 54 CGO HAT HAT H 0 1 N N N -3.440 -3.458 -18.244 ? ? ? HAT CGO 55 CGO NAU NAU NA 1 0 N N N 6.229 -10.512 -19.673 ? ? ? NAU CGO 56 CGO HNAV HNAV H 0 0 N N N -7.413 -1.341 -14.053 ? ? ? HNAV CGO 57 CGO HNAA HNAA H 0 0 N N N -8.037 -0.060 -13.256 ? ? ? HNAA CGO 58 CGO HAW HAW H 0 1 N N N -4.566 -1.938 -13.681 ? ? ? HAW CGO 59 CGO HAX HAX H 0 1 N N N -2.375 -2.996 -14.123 ? ? ? HAX CGO 60 CGO HBA HBA H 0 1 N N N -0.796 -3.600 -14.477 ? ? ? HBA CGO 61 CGO HBB HBB H 0 1 N N N 1.355 -4.725 -14.925 ? ? ? HBB CGO 62 CGO HNBD HNBD H 0 0 N N N 5.467 -6.307 -13.702 ? ? ? HNBD CGO 63 CGO HNBA HNBA H 0 0 N N N 4.567 -5.143 -14.410 ? ? ? HNBA CGO 64 CGO HBG HBG H 0 1 N N N -2.027 -4.353 -18.507 ? ? ? HBG CGO 65 CGO HBH HBH H 0 1 N N N 0.125 -5.479 -18.955 ? ? ? HBH CGO 66 CGO HBO HBO H 0 1 N N N 6.867 -7.010 -13.740 ? ? ? HBO CGO 67 CGO HBP HBP H 0 1 N N N 8.999 -8.193 -14.136 ? ? ? HBP CGO 68 CGO HBQ HBQ H 0 1 N N N 3.543 -7.014 -18.570 ? ? ? HBQ CGO 69 CGO HBT HBT H 0 1 N N N 7.787 -9.024 -18.156 ? ? ? HBT CGO 70 # # 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 CGO OAA SAD SING N N 1 CGO CAB CBP DOUB Y N 2 CGO CAB CBT SING Y N 3 CGO OAC SAD DOUB N N 4 CGO SAD OAE DOUB N N 5 CGO SAD CAI SING N N 6 CGO CAF CAG DOUB Y N 7 CGO CAF CAK SING Y N 8 CGO CAG CAH SING Y N 9 CGO CAH CAI DOUB Y N 10 CGO CAH CAM SING Y N 11 CGO CAI CAJ SING Y N 12 CGO CAJ CAO DOUB Y N 13 CGO CAK CAL DOUB Y N 14 CGO CAL CAM SING Y N 15 CGO CAM CAN DOUB Y N 16 CGO CAN CAO SING Y N 17 CGO CAN NAV SING N N 18 CGO CAO NAP SING N N 19 CGO NAP NAQ DOUB N N 20 CGO NAQ CAR SING N N 21 CGO CAR CAS DOUB Y N 22 CGO CAR CAW SING Y N 23 CGO CAS CAT SING Y N 24 CGO CAT CAY DOUB Y N 25 CGO OAU SBC SING N N 26 CGO CAW CAX DOUB Y N 27 CGO CAX CAY SING Y N 28 CGO CAY CAZ SING Y N 29 CGO CAZ CBA DOUB Y N 30 CGO CAZ CBG SING Y N 31 CGO CBA CBB SING Y N 32 CGO CBB CBI DOUB Y N 33 CGO SBC OBE DOUB N N 34 CGO SBC OBF DOUB N N 35 CGO SBC CBR SING N N 36 CGO NBD CBM SING N N 37 CGO CBG CBH DOUB Y N 38 CGO CBH CBI SING Y N 39 CGO CBI NBJ SING N N 40 CGO NBJ NBK DOUB N N 41 CGO NBK CBL SING N N 42 CGO CBL CBM DOUB Y N 43 CGO CBL CBQ SING Y N 44 CGO CBM CBN SING Y N 45 CGO CBN CBO DOUB Y N 46 CGO CBN CBS SING Y N 47 CGO CBO CBP SING Y N 48 CGO CBQ CBR DOUB Y N 49 CGO CBR CBS SING Y N 50 CGO CBS CBT DOUB Y N 51 CGO OAA NAA SING N N 52 CGO CAB HAB SING N N 53 CGO CAF HAF SING N N 54 CGO CAG HAG SING N N 55 CGO CAJ HAJ SING N N 56 CGO CAK HAK SING N N 57 CGO CAL HAL SING N N 58 CGO CAS HAS SING N N 59 CGO CAT HAT SING N N 60 CGO OAU NAU SING N N 61 CGO NAV HNAV SING N N 62 CGO NAV HNAA SING N N 63 CGO CAW HAW SING N N 64 CGO CAX HAX SING N N 65 CGO CBA HBA SING N N 66 CGO CBB HBB SING N N 67 CGO NBD HNBD SING N N 68 CGO NBD HNBA SING N N 69 CGO CBG HBG SING N N 70 CGO CBH HBH SING N N 71 CGO CBO HBO SING N N 72 CGO CBP HBP SING N N 73 CGO CBQ HBQ SING N N 74 CGO CBT HBT SING N N 75 # # 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 CGO SMILES ACDLabs 12.01 "[Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6" CGO SMILES_CANONICAL CACTVS 3.370 "Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]" CGO SMILES CACTVS 3.370 "Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]" CGO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O)[O-][Na+]" CGO SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+])S(=O)(=O)[O-][Na+]" CGO InChI InChI 1.03 "InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;" CGO InChIKey InChI 1.03 IQFVPQOLBLOTPF-HKXUKFGYSA-L # _pdbx_chem_comp_identifier.comp_id CGO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "mu-{3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonato-kappaO)(2-)}disodium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CGO "Create component" 2011-04-21 PDBJ CGO "Modify aromatic_flag" 2011-06-04 RCSB CGO "Modify descriptor" 2011-06-04 RCSB CGO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CGO _pdbx_chem_comp_synonyms.name "congo red" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##