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- ChemComp-J9I: 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: J9I
NameName: 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine

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Chemical information

Composition
Formula: C26H29N7S / Number of atoms: 63 / Formula weight: 471.62 / Formal charge: 0
Others

7zi5

Type: non-polymer / PDB classification: HETAIN / Three letter code: J9I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZI5
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 3.385CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CN5CCN(CC5)C

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InChI

InChI 1.06InChI=1S/C26H29N7S/c1-18-3-6-21(20-7-4-19(5-8-20)16-33-13-11-32(2)12-14-33)15-22(18)29-26-30-23(17-34-26)25-28-10-9-24(27)31-25/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30)(H2,27,28,31)

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InChIKey

InChI 1.06NXMIBBNDQZPGDZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zi5:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor

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