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- ChemComp-QLL: 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: QLL
NameName: 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol

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Chemical information

Composition
Formula: C20H18N4O2S2 / Number of atoms: 46 / Formula weight: 410.513 / Formal charge: 0
Others

7fx7

Type: non-polymer / PDB classification: HETAIN / Three letter code: QLL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FX7
History
Create componentMay 8, 2023
Initial releaseJun 14, 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 12.01Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21
CACTVS 3.385CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
OpenEye OEToolkits 2.0.7CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2

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SMILES CANONICAL

CACTVS 3.385CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
OpenEye OEToolkits 2.0.7CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2

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InChI

InChI 1.06InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25)

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InChIKey

InChI 1.06WPFAYHFCRNQLGD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
OpenEye OEToolkits 2.0.75-methylsulfanyl-2-[(4-phenylmethoxy-1~{H}-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol

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PDB entries

Showing all 1 items

PDB-7fx7:
Crystal Structure of human FABP4 with binding site mutated to FABP5 in complex with 5-methylsulfanyl-2-[(4-phenylmethoxy-1H-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol, i.e. SMILES n1c(c(cnc1SCC1=NNc2c1c(OCc1ccccc1)ccc2)SC)O with IC50=0.372 microM

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