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SummaryGeometryRelated PDB entries

QV6

Summary
Name:3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
Formula:C31 H28 N2 O8 S2
Formal charge:0
Formula weight:620.693 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
OpenEye OEToolkits1.7.03-[[4-[(2,4-dimethyl-5-sulfo-phenyl)amino]-9,10-dioxo-anthracen-1-yl]amino]-2,4,6-trimethyl-benzenesulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)c1cc(c(cc1C)C)Nc4c3C(=O)c2ccccc2C(=O)c3c(cc4)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C
SMILES_CANONICALCACTVS3.370Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O
SMILESCACTVS3.370Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(=O)(=O)O)C
SMILESOpenEye OEToolkits1.7.0Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(=O)(=O)O)C
InChIInChI1.03InChI=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)
InChIKeyInChI1.03WWMZMGAHGSMSEO-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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