Chemical Components in the PDB

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4Y2 : Summary

Code

4Y2

One-letter code

X

Molecule name

6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
OpenEye OEToolkits 1.9.2 6-chloranyl-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-pyrimidin-4-amine

Formula

C14 H17 Cl N4 S

Formal charge

0

Molecular weight

308.83 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3
SMILES CACTVS 3.385 Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1
SMILES OpenEye OEToolkits 1.9.2 Cc1c(nc(nc1Cl)C2CC2)NCc3c(nc(s3)C)C
Canonical SMILES CACTVS 3.385 Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(nc(nc1Cl)C2CC2)NCc3c(nc(s3)C)C

IUPAC InChI

InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)

IUPAC InChI key

BKAQDKUFAULKQY-UHFFFAOYSA-N
4Y2

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-18

Last modified at

2015-09-25

Status

Released

Obsoleted

Not Assigned