Chemical Components in the PDB

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K7Q : Summary

Code

K7Q

One-letter code

X

Molecule name

~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide

Formula

C13 H16 N4 O2 S

Formal charge

0

Molecular weight

292.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(c2c1sc(c2)C(=N)N)C(=O)NCCN
Canonical SMILES CACTVS 3.385 COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/c1cc2c(ccc(c2s1)OC)C(=O)NCCN)\N

IUPAC InChI

InChI=1S/C13H16N4O2S/c1-19-9-3-2-7(13(18)17-5-4-14)8-6-10(12(15)16)20-11(8)9/h2-3,6H,4-5,14H2,1H3,(H3,15,16)(H,17,18)

IUPAC InChI key

WRRHKUDSYQSTFX-UHFFFAOYSA-N
K7Q

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-01

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned