Chemical Components in the PDB

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JA9 : Summary

Code

JA9

One-letter code

X

Molecule name

6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1~{H}-benzimidazole

Formula

C14 H9 Cl3 N2 O S

Formal charge

0

Molecular weight

359.658 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1
SMILES OpenEye OEToolkits 2.0.7 CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl
Canonical SMILES CACTVS 3.385 CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl

IUPAC InChI

InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)

IUPAC InChI key

NQPDXQQQCQDHHW-UHFFFAOYSA-N
JA9

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-07

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned