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2SY

Summary
Name:[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid
Formula:C17 H14 Cl N O2
Formal charge:0
Formula weight:299.752 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid
OpenEye OEToolkits1.7.62-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(Cl)c3
InChIInChI1.03InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyInChI1.03BMZCMTIGPMYJKO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13
SMILESCACTVS3.385OC(=O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O

219869

PDB entries from 2024-05-15

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