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- ChemComp-JCA: N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methy... -

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Basic information

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

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Chemical information

Composition
Formula: C27H30N8OS / Number of atoms: 67 / Formula weight: 514.645 / Formal charge: 0
Others

7zi1

Type: non-polymer / PDB classification: HETAIN / Three letter code: JCA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZI1
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)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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InChI

InChI 1.06InChI=1S/C27H30N8OS/c1-18-3-8-21(15-22(18)31-27-32-23(17-37-27)25-29-10-9-24(28)33-25)30-26(36)20-6-4-19(5-7-20)16-35-13-11-34(2)12-14-35/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,36)(H,31,32)(H2,28,29,33)

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InChIKey

InChI 1.06SDIGAJDSJRTLLI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zi1:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor

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