Chemical Components in the PDB

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J29 : Summary

Code

J29

One-letter code

X

Molecule name

2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

Formula

C27 H33 N9 O2 S2

Formal charge

0

Molecular weight

579.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N
Canonical SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N

IUPAC InChI

InChI=1S/C27H33N9O2S2/c1-4-9-36(27-31-21(17-39-27)26-32-23(28)15-24(29)33-26)22-14-19(6-5-18(22)2)20-7-8-25(30-16-20)40(37,38)35-12-10-34(3)11-13-35/h5-8,14-17H,4,9-13H2,1-3H3,(H4,28,29,32,33)

IUPAC InChI key

WXVZNWFMZFRCCK-UHFFFAOYSA-N
J29

wwPDB Information

Atom count

73 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-25

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned