Chemical Components in the PDB

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J5U : Summary

Code

J5U

One-letter code

X

Molecule name

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

Formula

C29 H37 N9 S

Formal charge

0

Molecular weight

543.729 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4
SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(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(CCN5CCN(C)CC5)nc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N

IUPAC InChI

InChI=1S/C29H37N9S/c1-4-10-38(29-33-24(19-39-29)28-34-26(30)17-27(31)35-28)25-16-21(6-5-20(25)2)22-7-8-23(32-18-22)9-11-37-14-12-36(3)13-15-37/h5-8,16-19H,4,9-15H2,1-3H3,(H4,30,31,34,35)

IUPAC InChI key

YNFSLZUCOOMOSV-UHFFFAOYSA-N
J5U

wwPDB Information

Atom count

76 (39 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