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- ChemComp-J98: 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: J98
NameName: 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

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Chemical information

Composition
Formula: C29H33F3N8O2S2 / Number of atoms: 77 / Formula weight: 646.75 / Formal charge: 0
Others

7zi3

Type: non-polymer / PDB classification: HETAIN / Three letter code: J98 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZI3
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(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CCCN(c1cc(ccc1C)c2ccc(cc2C(F)(F)F)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(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CCCN(c1cc(ccc1C)c2ccc(cc2C(F)(F)F)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N

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InChI

InChI 1.06InChI=1S/C29H33F3N8O2S2/c1-4-9-40(28-35-23(17-43-28)27-36-25(33)16-26(34)37-27)24-14-19(6-5-18(24)2)21-8-7-20(15-22(21)29(30,31)32)44(41,42)39-12-10-38(3)11-13-39/h5-8,14-17H,4,9-13H2,1-3H3,(H4,33,34,36,37)

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InChIKey

InChI 1.06MBWMCTDCERPQCK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zi3:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0642 inhibitor

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