data_QV6 # _chem_comp.id QV6 _chem_comp.name "3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H28 N2 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-01 _chem_comp.pdbx_modified_date 2011-06-24 _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 620.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QV6 _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 3QV6 _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 QV6 CAA CAA C 0 1 N N N 25.576 -47.030 -56.126 5.428 2.999 2.083 CAA QV6 1 QV6 CAB CAB C 0 1 N N N 26.419 -46.784 -49.950 -2.039 2.782 0.756 CAB QV6 2 QV6 CAC CAC C 0 1 N N N 21.419 -49.820 -56.758 7.654 -0.511 -0.703 CAC QV6 3 QV6 CAD CAD C 0 1 N N N 29.639 -50.367 -48.428 -6.703 1.139 1.517 CAD QV6 4 QV6 CAE CAE C 0 1 N N N 31.170 -46.807 -51.689 -4.060 -0.588 -2.364 CAE QV6 5 QV6 OAF OAF O 0 1 N N N 24.170 -42.989 -54.286 2.623 0.139 2.270 OAF QV6 6 QV6 OAG OAG O 0 1 N N N 28.588 -43.316 -51.483 -2.022 -0.963 -0.073 OAG QV6 7 QV6 OAH OAH O 0 1 N N N 19.589 -48.966 -53.784 3.719 -2.076 -1.866 OAH QV6 8 QV6 OAI OAI O 0 1 N N N 19.116 -46.673 -54.501 6.041 -2.405 -1.621 OAI QV6 9 QV6 OAJ OAJ O 0 1 N N N 31.989 -50.388 -49.073 -7.952 -0.056 -0.319 OAJ QV6 10 QV6 OAK OAK O 0 1 N N N 32.196 -49.855 -51.459 -6.533 -1.934 -0.195 OAK QV6 11 QV6 OAL OAL O 0 1 N N N 19.022 -48.485 -56.062 5.099 -0.796 -3.287 OAL QV6 12 QV6 OAM OAM O 0 1 N N N 32.931 -48.306 -49.794 -6.791 -0.604 -2.295 OAM QV6 13 QV6 CAN CAN C 0 1 Y N N 25.978 -39.502 -53.108 0.572 -3.289 3.482 CAN QV6 14 QV6 CAO CAO C 0 1 Y N N 27.151 -39.597 -52.367 -0.639 -3.572 2.877 CAO QV6 15 QV6 CAP CAP C 0 1 Y N N 25.614 -46.721 -53.401 1.223 2.766 -0.676 CAP QV6 16 QV6 CAQ CAQ C 0 1 Y N N 26.786 -46.814 -52.659 0.029 2.487 -1.273 CAQ QV6 17 QV6 CAR CAR C 0 1 Y N N 25.326 -40.656 -53.529 1.292 -2.166 3.118 CAR QV6 18 QV6 CAS CAS C 0 1 Y N N 27.674 -40.844 -52.049 -1.144 -2.739 1.895 CAS QV6 19 QV6 CAT CAT C 0 1 Y N N 23.453 -48.375 -56.392 6.484 1.228 0.664 CAT QV6 20 QV6 CAU CAU C 0 1 Y N N 28.082 -48.544 -49.233 -4.368 1.927 1.081 CAU QV6 21 QV6 CAV CAV C 0 1 Y N N 22.051 -46.654 -54.724 4.036 0.529 -0.427 CAV QV6 22 QV6 NAW NAW N 0 1 N N N 23.976 -45.361 -54.433 2.954 2.220 0.913 NAW QV6 23 QV6 NAX NAX N 0 1 N N N 28.560 -45.758 -51.521 -1.916 1.081 -1.522 NAX QV6 24 QV6 CAY CAY C 0 1 Y N N 24.097 -47.280 -55.826 5.341 1.895 1.060 CAY QV6 25 QV6 CAZ CAZ C 0 1 Y N N 27.814 -47.410 -49.993 -3.200 1.913 0.345 CAZ QV6 26 QV6 CBA CBA C 0 1 Y N N 22.109 -48.610 -56.125 6.405 0.215 -0.274 CBA QV6 27 QV6 CBB CBB C 0 1 Y N N 29.347 -49.120 -49.265 -5.432 1.126 0.707 CBB QV6 28 QV6 CBC CBC C 0 1 Y N N 30.075 -47.425 -50.818 -4.168 0.298 -1.150 CBC QV6 29 QV6 CBD CBD C 0 1 Y N N 23.392 -46.420 -54.987 4.112 1.547 0.515 CBD QV6 30 QV6 CBE CBE C 0 1 Y N N 25.094 -45.471 -53.722 1.740 1.924 0.314 CBE QV6 31 QV6 CBF CBF C 0 1 Y N N 27.437 -45.660 -52.235 -0.703 1.352 -0.908 CBF QV6 32 QV6 CBG CBG C 0 1 Y N N 28.810 -46.848 -50.788 -3.096 1.097 -0.775 CBG QV6 33 QV6 CBH CBH C 0 1 Y N N 21.407 -47.744 -55.287 5.182 -0.134 -0.819 CBH QV6 34 QV6 CBI CBI C 0 1 Y N N 30.343 -48.559 -50.058 -5.332 0.313 -0.406 CBI QV6 35 QV6 CBJ CBJ C 0 1 N N N 25.208 -43.065 -53.628 1.559 -0.111 1.737 CBJ QV6 36 QV6 CBK CBK C 0 1 N N N 27.552 -43.244 -52.141 -0.962 -0.709 0.466 CBK QV6 37 QV6 CBL CBL C 0 1 Y N N 25.851 -41.904 -53.210 0.797 -1.314 2.134 CBL QV6 38 QV6 CBM CBM C 0 1 Y N N 27.024 -41.997 -52.466 -0.430 -1.607 1.511 CBM QV6 39 QV6 CBN CBN C 0 1 Y N N 25.739 -44.313 -53.301 1.027 0.782 0.698 CBN QV6 40 QV6 CBO CBO C 0 1 Y N N 26.913 -44.407 -52.558 -0.208 0.493 0.080 CBO QV6 41 QV6 SBP SBP S 0 1 N N N 19.714 -47.986 -54.913 5.088 -1.426 -2.013 SBP QV6 42 QV6 SBQ SBQ S 0 1 N N N 31.934 -49.290 -50.094 -6.693 -0.700 -0.881 SBQ QV6 43 QV6 HAA HAA H 0 1 N N N 25.667 -46.390 -57.016 5.589 3.951 1.577 HAA QV6 44 QV6 HAAA HAAA H 0 0 N N N 26.045 -46.530 -55.266 4.499 3.041 2.651 HAAA QV6 45 QV6 HAAB HAAB H 0 0 N N N 26.080 -47.990 -56.312 6.259 2.802 2.760 HAAB QV6 46 QV6 HAB HAB H 0 1 N N N 26.378 -46.033 -49.147 -1.330 2.191 1.336 HAB QV6 47 QV6 HABA HABA H 0 0 N N N 26.204 -46.301 -50.915 -1.544 3.172 -0.134 HABA QV6 48 QV6 HABB HABB H 0 0 N N N 25.671 -47.568 -49.757 -2.402 3.611 1.362 HABB QV6 49 QV6 HAC HAC H 0 1 N N N 21.517 -50.689 -56.091 7.815 -1.372 -0.054 HAC QV6 50 QV6 HACA HACA H 0 0 N N N 20.353 -49.595 -56.912 7.542 -0.848 -1.734 HACA QV6 51 QV6 HACB HACB H 0 0 N N N 21.890 -50.046 -57.726 8.508 0.163 -0.632 HACB QV6 52 QV6 HAD HAD H 0 1 N N N 29.416 -51.267 -49.020 -7.375 1.903 1.125 HAD QV6 53 QV6 HADA HADA H 0 0 N N N 30.700 -50.373 -48.137 -7.184 0.163 1.454 HADA QV6 54 QV6 HADB HADB H 0 0 N N N 29.011 -50.357 -47.525 -6.468 1.362 2.558 HADB QV6 55 QV6 HAE HAE H 0 1 N N N 31.725 -46.058 -51.105 -3.774 -1.594 -2.055 HAE QV6 56 QV6 HAEA HAEA H 0 0 N N N 31.860 -47.595 -52.024 -5.023 -0.625 -2.874 HAEA QV6 57 QV6 HAEB HAEB H 0 0 N N N 30.712 -46.323 -52.564 -3.306 -0.188 -3.041 HAEB QV6 58 QV6 HOAH HOAH H 0 0 N N N 19.076 -49.713 -54.068 3.562 -2.805 -2.482 HOAH QV6 59 QV6 HOAJ HOAJ H 0 0 N N N 32.674 -50.200 -48.442 -8.765 -0.537 -0.524 HOAJ QV6 60 QV6 HAN HAN H 0 1 N N N 25.573 -38.532 -53.357 0.956 -3.947 4.248 HAN QV6 61 QV6 HAO HAO H 0 1 N N N 27.656 -38.701 -52.038 -1.195 -4.450 3.174 HAO QV6 62 QV6 HAP HAP H 0 1 N N N 25.108 -47.617 -53.728 1.775 3.646 -0.970 HAP QV6 63 QV6 HAQ HAQ H 0 1 N N N 27.192 -47.784 -52.411 -0.356 3.148 -2.035 HAQ QV6 64 QV6 HAR HAR H 0 1 N N N 24.414 -40.583 -54.103 2.236 -1.950 3.595 HAR QV6 65 QV6 HAS HAS H 0 1 N N N 28.587 -40.916 -51.477 -2.090 -2.967 1.427 HAS QV6 66 QV6 HAT HAT H 0 1 N N N 23.998 -49.045 -57.041 7.440 1.501 1.084 HAT QV6 67 QV6 HAU HAU H 0 1 N N N 27.307 -48.977 -48.618 -4.449 2.561 1.951 HAU QV6 68 QV6 HAV HAV H 0 1 N N N 21.505 -45.983 -54.077 3.082 0.256 -0.853 HAV QV6 69 QV6 HNAW HNAW H 0 0 N N N 23.563 -44.458 -54.555 3.000 2.893 1.610 HNAW QV6 70 QV6 HNAX HNAX H 0 0 N N N 29.222 -45.008 -51.534 -1.944 0.879 -2.470 HNAX QV6 71 # 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 QV6 CAA CAY SING N N 1 QV6 CAA HAA SING N N 2 QV6 CAA HAAA SING N N 3 QV6 CAA HAAB SING N N 4 QV6 CAZ CAB SING N N 5 QV6 CAB HAB SING N N 6 QV6 CAB HABA SING N N 7 QV6 CAB HABB SING N N 8 QV6 CAC CBA SING N N 9 QV6 CAC HAC SING N N 10 QV6 CAC HACA SING N N 11 QV6 CAC HACB SING N N 12 QV6 CBB CAD SING N N 13 QV6 CAD HAD SING N N 14 QV6 CAD HADA SING N N 15 QV6 CAD HADB SING N N 16 QV6 CAE CBC SING N N 17 QV6 CAE HAE SING N N 18 QV6 CAE HAEA SING N N 19 QV6 CAE HAEB SING N N 20 QV6 OAF CBJ DOUB N N 21 QV6 CBK OAG DOUB N N 22 QV6 SBP OAH SING N N 23 QV6 OAH HOAH SING N N 24 QV6 SBP OAI DOUB N N 25 QV6 SBQ OAJ SING N N 26 QV6 OAJ HOAJ SING N N 27 QV6 OAK SBQ DOUB N N 28 QV6 OAL SBP DOUB N N 29 QV6 SBQ OAM DOUB N N 30 QV6 CAR CAN DOUB Y N 31 QV6 CAN CAO SING Y N 32 QV6 CAN HAN SING N N 33 QV6 CAO CAS DOUB Y N 34 QV6 CAO HAO SING N N 35 QV6 CBE CAP DOUB Y N 36 QV6 CAP CAQ SING Y N 37 QV6 CAP HAP SING N N 38 QV6 CAQ CBF DOUB Y N 39 QV6 CAQ HAQ SING N N 40 QV6 CAR CBL SING Y N 41 QV6 CAR HAR SING N N 42 QV6 CBM CAS SING Y N 43 QV6 CAS HAS SING N N 44 QV6 CAT CBA DOUB Y N 45 QV6 CAT CAY SING Y N 46 QV6 CAT HAT SING N N 47 QV6 CAZ CAU DOUB Y N 48 QV6 CBB CAU SING Y N 49 QV6 CAU HAU SING N N 50 QV6 CBH CAV DOUB Y N 51 QV6 CBD CAV SING Y N 52 QV6 CAV HAV SING N N 53 QV6 CBD NAW SING N N 54 QV6 NAW CBE SING N N 55 QV6 NAW HNAW SING N N 56 QV6 CBF NAX SING N N 57 QV6 NAX CBG SING N N 58 QV6 NAX HNAX SING N N 59 QV6 CAY CBD DOUB Y N 60 QV6 CBG CAZ SING Y N 61 QV6 CBA CBH SING Y N 62 QV6 CBI CBB DOUB Y N 63 QV6 CBC CBG DOUB Y N 64 QV6 CBC CBI SING Y N 65 QV6 CBE CBN SING Y N 66 QV6 CBO CBF SING Y N 67 QV6 CBH SBP SING N N 68 QV6 SBQ CBI SING N N 69 QV6 CBJ CBN SING N N 70 QV6 CBJ CBL SING N N 71 QV6 CBO CBK SING N N 72 QV6 CBM CBK SING N N 73 QV6 CBL CBM DOUB Y N 74 QV6 CBN CBO DOUB Y 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 QV6 SMILES ACDLabs 12.01 "O=S(=O)(O)c1cc(c(cc1C)C)Nc4c3C(=O)c2ccccc2C(=O)c3c(cc4)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C" QV6 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O" QV6 SMILES CACTVS 3.370 "Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O" QV6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(=O)(=O)O)C" QV6 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(=O)(=O)O)C" QV6 InChI InChI 1.03 "InChI=1S/C31H28N2O8S2/c1-15-12-16(2)25(42(36,37)38)14-24(15)32-22-10-11-23(27-26(22)29(34)20-8-6-7-9-21(20)30(27)35)33-28-17(3)13-18(4)31(19(28)5)43(39,40)41/h6-14,32-33H,1-5H3,(H,36,37,38)(H,39,40,41)" QV6 InChIKey InChI 1.03 WWMZMGAHGSMSEO-UHFFFAOYSA-N # 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 QV6 "SYSTEMATIC NAME" ACDLabs 12.01 "3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid" QV6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[[4-[(2,4-dimethyl-5-sulfo-phenyl)amino]-9,10-dioxo-anthracen-1-yl]amino]-2,4,6-trimethyl-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 QV6 "Create component" 2011-03-01 RCSB QV6 "Modify aromatic_flag" 2011-06-04 RCSB QV6 "Modify descriptor" 2011-06-04 RCSB #