Chemical Components in the PDB

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JZY : Summary

Code

JZY

One-letter code

X

Molecule name

4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

Formula

C21 H28 N8 O3 S2

Formal charge

0

Molecular weight

504.629 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5
SMILES OpenEye OEToolkits 1.7.0 Cc1c(cnc(n1)N)c2nc3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C
Canonical SMILES CACTVS 3.352 Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cnc(n1)N)c2nc3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C

IUPAC InChI

InChI=1S/C21H28N8O3S2/c1-14-16(12-23-21(22)24-14)19-25-17-11-15(13-27-3-5-29(6-4-27)34(2,30)31)33-18(17)20(26-19)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)

IUPAC InChI key

XAZDYPNMXGDMSA-UHFFFAOYSA-N
JZY

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned