PDB Chemical Component SF2

Ideal Model

Chemical Description

Name 5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID
Synonyms SF147
Formula C23 H18 Cl N O3 S
Formal charge 0
Molecular weight 423.912 g/mol
Component type NON-POLYMER

Chemical features

Atom count 47
Chiral atom count 0
Bond count 50
Aromatic bond count 22

Chemical Identifiers

Systematic name (ACDLabs) 5-chloro-1-(3-methoxybenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
Systematic name (OpenEye OEToolkits) 5-chloro-1-[(3-methoxyphenyl)methyl]-3-phenylsulfanyl-indole-2-carboxylic acid

Chemical Descriptors

Stereo SMILES (CACTVS) COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
SMILES (CACTVS) COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
Stereo SMILES (OpenEye) COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
InChI descriptor InChI=1/C23H18ClNO3S/c1-28-17-7-5-6-15(12-17)14-25-20-11-10-16(24)13-19(20)22(21(25)23(26)27)29-18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,27)/f/h26H
InChIKey descriptor NCLZXEPMARCQOX-HXTKINSTCB

Status Information

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