Chemical Components in the PDB

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KM2 : Summary

Code

KM2

One-letter code

X

Molecule name

7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide

Formula

C12 H16 N4 S

Formal charge

0

Molecular weight

248.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CN)Nc1cccc2cc(sc12)C(N)=N
SMILES OpenEye OEToolkits 2.0.7 CC(CN)Nc1cccc2c1sc(c2)C(=N)N
Canonical SMILES CACTVS 3.385 C[C@@H](CN)Nc1cccc2cc(sc12)C(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1cc2cccc(c2s1)N[C@@H](C)CN)/N

IUPAC InChI

InChI=1S/C12H16N4S/c1-7(6-13)16-9-4-2-3-8-5-10(12(14)15)17-11(8)9/h2-5,7,16H,6,13H2,1H3,(H3,14,15)/t7-/m0/s1

IUPAC InChI key

ZAZAVGHCOORPKF-ZETCQYMHSA-N
KM2

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-07

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned