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- ChemComp-J6M: 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: J6M
NameName: 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

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Chemical information

Composition
Formula: C28H34N8O2S2 / Number of atoms: 74 / Formula weight: 578.752 / Formal charge: 0
Others

7zi9

Type: non-polymer / PDB classification: HETAIN / Three letter code: J6M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZI9
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(cc4)[S](=O)(=O)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CCCN(c1cc(ccc1C)c2ccc(cc2)S(=O)(=O)N3CCN(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(cc4)[S](=O)(=O)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CCCN(c1cc(ccc1C)c2ccc(cc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N

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InChI

InChI 1.06InChI=1S/C28H34N8O2S2/c1-4-11-36(28-31-23(18-39-28)27-32-25(29)17-26(30)33-27)24-16-21(6-5-19(24)2)20-7-9-22(10-8-20)40(37,38)35-14-12-34(3)13-15-35/h5-10,16-18H,4,11-15H2,1-3H3,(H4,29,30,32,33)

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InChIKey

InChI 1.06RGXHYCWMXZHIKK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zi9:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0624 inhibitor

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