Chemical Components in the PDB

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G3S : Summary

Code

G3S

One-letter code

X

Molecule name

4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid
OpenEye OEToolkits 2.0.6 4-[2-[2,3-bis(oxidanylidene)-1-pentyl-indol-5-yl]sulfanylethyl]benzoic acid

Formula

C22 H23 N O4 S

Formal charge

0

Molecular weight

397.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(C(=O)N2CCCCC)=O)c3
SMILES CACTVS 3.385 CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12
SMILES OpenEye OEToolkits 2.0.6 CCCCCN1c2ccc(cc2C(=O)C1=O)SCCc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCN1c2ccc(cc2C(=O)C1=O)SCCc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C22H23NO4S/c1-2-3-4-12-23-19-10-9-17(14-18(19)20(24)21(23)25)28-13-11-15-5-7-16(8-6-15)22(26)27/h5-10,14H,2-4,11-13H2,1H3,(H,26,27)

IUPAC InChI key

GQIBDPIOEBGNHW-UHFFFAOYSA-N
G3S

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-04

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned