Chemical Components in the PDB

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SF2 : Summary

Code

SF2

One-letter code

X

Molecule name

5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-1-(3-methoxybenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.5.0 5-chloro-1-[(3-methoxyphenyl)methyl]-3-phenylsulfanyl-indole-2-carboxylic acid

Formula

C23 H18 Cl N O3 S

Formal charge

0

Molecular weight

423.912 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4cccc(OC)c4
SMILES CACTVS 3.341 COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
Canonical SMILES CACTVS 3.341 COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl

IUPAC InChI

InChI=1S/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)

IUPAC InChI key

NCLZXEPMARCQOX-UHFFFAOYSA-N
SF2

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned