Chemical Components in the PDB

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JE7 : Summary

Code

JE7

One-letter code

X

Molecule name

5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
OpenEye OEToolkits 2.0.6 5-[2,3-bis(chloranyl)phenyl]sulfanyl-3~{H}-imidazo[4,5-b]pyridin-2-amine

Formula

C12 H8 Cl2 N4 S

Formal charge

0

Molecular weight

311.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3
SMILES CACTVS 3.385 Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N
Canonical SMILES CACTVS 3.385 Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N

IUPAC InChI

InChI=1S/C12H8Cl2N4S/c13-6-2-1-3-8(10(6)14)19-9-5-4-7-11(17-9)18-12(15)16-7/h1-5H,(H3,15,16,17,18)

IUPAC InChI key

CYJMENLWUXOKNT-UHFFFAOYSA-N
JE7

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-05

Last modified at

2019-02-08

Status

Released

Obsoleted

Not Assigned