Chemical Components in the PDB

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ESI : Summary

Code

ESI

One-letter code

X

Molecule name

4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 amino(4-iodo-1-benzothiophen-2-yl)methaniminium
OpenEye OEToolkits 1.5.0 [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium

Formula

C9 H8 I N2 S

Formal charge

1

Molecular weight

303.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1cccc2sc(cc12)\C(=[NH2+])N
SMILES CACTVS 3.341 NC(=[NH2+])c1sc2cccc(I)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1sc2cccc(I)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I

IUPAC InChI

InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1

IUPAC InChI key

YERQOXAYAFWFEJ-UHFFFAOYSA-O
ESI

wwPDB Information

Atom count

21 (13 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