Chemical Components in the PDB

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20K : Summary

Code

20K

One-letter code

X

Molecule name

2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
OpenEye OEToolkits 1.7.2 2-chloranyl-N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-benzene-1,4-diamine

Formula

C17 H18 Cl N5 S

Formal charge

0

Molecular weight

359.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C
Canonical SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C

IUPAC InChI

InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)

IUPAC InChI key

FUDBRAFSKPGJJE-UHFFFAOYSA-N
20K

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned