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- ChemComp-J5U: 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: J5U
NameName: 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

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Chemical information

Composition
Formula: C29H37N9S / Number of atoms: 76 / Formula weight: 543.729 / Formal charge: 0
Others

7zi8

Type: non-polymer / PDB classification: HETAIN / Three letter code: J5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZI8
History
Create componentApr 25, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 7, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=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)

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InChIKey

InChI 1.06YNFSLZUCOOMOSV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zi8:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 inhibitor

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