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- ChemComp-E7K: 7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: E7K
NameName: 7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

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Chemical information

Composition
Formula: C27H26N6S / Number of atoms: 60 / Formula weight: 466.601 / Formal charge: 0
Others

7t1d

Type: non-polymer / PDB classification: HETAIN / Three letter code: E7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T1D
History
Create componentDec 3, 2021
Initial releaseMay 17, 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

ACDLabs 12.01Cc1cn(c(C)n1)c1cc2CN(CCc2cc1)c1ncc(Cc2ccc(cc2)n2cccn2)s1
CACTVS 3.385Cc1cn(c(C)n1)c2ccc3CCN(Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4
OpenEye OEToolkits 2.0.7Cc1cn(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5ccc(cc5)n6cccn6

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SMILES CANONICAL

CACTVS 3.385Cc1cn(c(C)n1)c2ccc3CCN(Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4
OpenEye OEToolkits 2.0.7Cc1cn(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5ccc(cc5)n6cccn6

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InChI

InChI 1.03InChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3

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InChIKey

InChI 1.03JRPPFSVORXBCPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits 2.0.72-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

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PDB entries

Showing all 1 items

PDB-7t1d:
Human SIRT2 in complex with small molecule 359

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