Chemical Components in the PDB

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KLB : Summary

Code

KLB

One-letter code

X

Molecule name

5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide

Formula

C14 H12 N4 S

Formal charge

0

Molecular weight

268.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(sc2c3cnc[nH]3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1cc(c(s1)c2cnc[nH]2)c3ccccc3)/N

IUPAC InChI

InChI=1S/C14H12N4S/c15-14(16)12-6-10(9-4-2-1-3-5-9)13(19-12)11-7-17-8-18-11/h1-8H,(H3,15,16)(H,17,18)

IUPAC InChI key

FXABOLLAJZFHEL-UHFFFAOYSA-N
KLB

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-05

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned