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

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Basic information

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

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Chemical information

Composition
Formula: C30H37N7S / Number of atoms: 75 / Formula weight: 527.727 / Formal charge: 0
Others

7zi7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JCM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZI7
History
Create componentApr 25, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 7, 2023
External linksUniChem / ChemSpider / PubChem / 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)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4
OpenEye OEToolkits 2.0.7CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)c4nc(cs4)c5nccc(n5)N

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SMILES CANONICAL

CACTVS 3.385CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4
OpenEye OEToolkits 2.0.7CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)c4nc(cs4)c5nccc(n5)N

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InChI

InChI 1.06InChI=1S/C30H37N7S/c1-4-14-37(30-33-26(21-38-30)29-32-13-11-28(31)34-29)27-20-25(8-5-22(27)2)24-9-6-23(7-10-24)12-15-36-18-16-35(3)17-19-36/h5-11,13,20-21H,4,12,14-19H2,1-3H3,(H2,31,32,34)

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InChIKey

InChI 1.06QNERPEQPKFYEGH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zi7:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0345 inhibitor

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