Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

K6T : Summary

Code

K6T

One-letter code

X

Molecule name

5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide

Formula

C17 H16 N4 S

Formal charge

0

Molecular weight

308.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(sc2Nc3cccc(c3)N)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1cc(c(s1)Nc2cccc(c2)N)c3ccccc3)/N

IUPAC InChI

InChI=1S/C17H16N4S/c18-12-7-4-8-13(9-12)21-17-14(10-15(22-17)16(19)20)11-5-2-1-3-6-11/h1-10,21H,18H2,(H3,19,20)

IUPAC InChI key

LZGYXCFYIGRPJS-UHFFFAOYSA-N
K6T

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-30

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned