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- ChemComp-5NV: 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlor... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5NV
NameName: 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

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Chemical information

Composition
Formula: C17H17ClN8O2S / Number of atoms: 46 / Formula weight: 432.887 / Formal charge: 0
Others

5ei4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5NV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EI4
History
Create componentOct 28, 2015
Create componentOct 29, 2015
Initial releaseJan 20, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 3.385CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
OpenEye OEToolkits 2.0.4CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N

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SMILES CANONICAL

CACTVS 3.385CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
OpenEye OEToolkits 2.0.4CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N

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InChI

InChI 1.03InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)

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InChIKey

InChI 1.03HZXIXZPCCYPTDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.48-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-5ei4:
First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione

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