Chemical Components in the PDB

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ESX : Summary

Code

ESX

One-letter code

X

Molecule name

BENZO[B]THIOPHENE-2-CARBOXAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 amino(1-benzothiophen-2-yl)methaniminium
OpenEye OEToolkits 1.5.0 [amino-(1-benzothiophen-2-yl)methylidene]azanium

Formula

C9 H9 N2 S

Formal charge

1

Molecular weight

177.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 s2c1ccccc1cc2\C(=[NH2+])N
SMILES CACTVS 3.341 NC(=[NH2+])c1sc2ccccc2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc(s2)C(=[NH2+])N
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1sc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc(s2)C(=[NH2+])N

IUPAC InChI

InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1

IUPAC InChI key

JZWDLUGQTRKBNA-UHFFFAOYSA-O
ESX

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned