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2DJ

Summary
Name:(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
Formula:C22 H24 N2 O6 S
Formal charge:0
Formula weight:444.501 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
OpenEye OEToolkits1.7.62-[2-[(4-tert-butylphenyl)sulfonylcarbamoyl]-5-methoxy-indol-1-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(cc1)C(C)(C)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChIInChI1.03InChI=1S/C22H24N2O6S/c1-22(2,3)15-5-8-17(9-6-15)31(28,29)23-21(27)19-12-14-11-16(30-4)7-10-18(14)24(19)13-20(25)26/h5-12H,13H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyInChI1.03MOBCJUUCVPLZOG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C
SMILESCACTVS3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC

221051

PDB entries from 2024-06-12

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