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- ChemComp-WHI: 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WHI
NameName: 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

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Chemical information

Composition
Formula: C12H11ClN2OS2 / Number of atoms: 29 / Formula weight: 298.812 / Formal charge: 0
Others

7fzp

Type: non-polymer / PDB classification: HETAIN / Three letter code: WHI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZP
History
Create componentMay 12, 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 12.01S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1
CACTVS 3.385Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl

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InChI

InChI 1.06InChI=1S/C12H11ClN2OS2/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17)

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InChIKey

InChI 1.06CGTVYNNKSPPIRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
OpenEye OEToolkits 2.0.76-[(4-chlorophenyl)methylsulfanylmethyl]-2-sulfanylidene-1~{H}-pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-7fzp:
Crystal Structure of human FABP4 in complex with 6-[(4-chlorophenyl)methylsulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one, i.e. SMILES c1c(ccc(c1)Cl)CSCC1=CC(=O)NC(=S)N1 with IC50=0.890 microM

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