Chemical Components in the PDB

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CK1 : Summary

Code

CK1

One-letter code

X

Molecule name

4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE

Synonyms

4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.5.0 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine

Formula

C8 H5 Cl2 N3 S

Formal charge

0

Molecular weight

246.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2sc(Cl)cc2c1nc(ncc1)N
SMILES CACTVS 3.341 Nc1nccc(n1)c2cc(Cl)sc2Cl
SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1c2cc(sc2Cl)Cl)N
Canonical SMILES CACTVS 3.341 Nc1nccc(n1)c2cc(Cl)sc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1c2cc(sc2Cl)Cl)N

IUPAC InChI

InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)

IUPAC InChI key

PAPYICJQRHSQGK-UHFFFAOYSA-N
CK1

wwPDB Information

Atom count

19 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-07

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned