Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UJW : Summary

Code

UJW

One-letter code

X

Molecule name

5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide

Formula

C13 H15 N3 S

Formal charge

0

Molecular weight

245.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCc1sc(cc1c2ccccc2)C(N)=N
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)c2cc(sc2CCN)C(=N)N
Canonical SMILES CACTVS 3.385 NCCc1sc(cc1c2ccccc2)C(N)=N
Canonical SMILES OpenEye OEToolkits 3.1.0.0 [H]/N=C(\c1cc(c(s1)CCN)c2ccccc2)/N

IUPAC InChI

InChI=1S/C13H15N3S/c14-7-6-11-10(8-12(17-11)13(15)16)9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H3,15,16)

IUPAC InChI key

KHPVBZDLURAJCV-UHFFFAOYSA-N
UJW

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-25

Last modified at

2022-01-20

Status

Released

Obsoleted

Not Assigned