Chemical Components in the PDB

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E27 : Summary

Code

E27

One-letter code

X

Molecule name

2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
OpenEye OEToolkits 1.7.0 2-chloro-5-[2-(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)ethanoyl]benzenesulfonamide

Formula

C18 H13 Cl N4 O3 S2

Formal charge

0

Molecular weight

432.904 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc4nc3cnc2ccccc2c3n4
SMILES CACTVS 3.370 N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4ccccc34)n2
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c3c(cn2)nc([nH]3)SCC(=O)c4ccc(c(c4)S(=O)(=O)N)Cl
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4ccccc34)n2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c3c(cn2)nc([nH]3)SCC(=O)c4ccc(c(c4)S(=O)(=O)N)Cl

IUPAC InChI

InChI=1S/C18H13ClN4O3S2/c19-12-6-5-10(7-16(12)28(20,25)26)15(24)9-27-18-22-14-8-21-13-4-2-1-3-11(13)17(14)23-18/h1-8H,9H2,(H,22,23)(H2,20,25,26)

IUPAC InChI key

APUFNRAMLCSAKF-UHFFFAOYSA-N
E27

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned