PDB Chemical Component SF1

Ideal Model

Chemical Description

Name 1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID
Synonyms SR145
Formula C22 H16 Cl N O2 S
Formal charge 0
Molecular weight 393.886 g/mol
Component type NON-POLYMER

Chemical features

Atom count 43
Chiral atom count 0
Bond count 46
Aromatic bond count 22

Chemical Identifiers

Systematic name (ACDLabs) 1-benzyl-5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
Systematic name (OpenEye OEToolkits) 5-chloro-1-(phenylmethyl)-3-phenylsulfanyl-indole-2-carboxylic acid

Chemical Descriptors

Stereo SMILES (CACTVS) OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
SMILES (CACTVS) OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
Stereo SMILES (OpenEye) c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
InChI descriptor InChI=1/C22H16ClNO2S/c23-16-11-12-19-18(13-16)21(27-17-9-5-2-6-10-17)20(22(25)26)24(19)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,25,26)/f/h25H
InChIKey descriptor RFESUVTWCSFPBG-LNNLXFCOCY

Status Information

Last modified 2008-10-14
Created 2007-06-25
Release status REL
Processing site RCSB