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- ChemComp-08K: 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]be... -

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Basic information

EntryDatabase: PDB chemical components / ID: 08K
NameName: 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

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Chemical information

Composition
Formula: C17H14ClN5 / Number of atoms: 37 / Formula weight: 323.78 / Formal charge: 0
Others

3u5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 08K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U5L
History
Create componentOct 13, 2011
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
CACTVS 3.370CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
OpenEye OEToolkits 1.7.2Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl

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SMILES CANONICAL

CACTVS 3.370CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
OpenEye OEToolkits 1.7.2Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl

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InChI

InChI 1.03InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3

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InChIKey

InChI 1.03UYIVCPRWMLOCSB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
OpenEye OEToolkits 1.7.28-chloranyl-1,4-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

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PDB entries

Showing all 1 items

PDB-3u5l:
Crystal Structure of the first bromodomain of human BRD4 in complex with a benzo-triazepine ligand (BzT-7)

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