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- ChemComp-GUJ: 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1... -

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Basic information

EntryDatabase: PDB chemical components / ID: GUJ
NameName: 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine

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Chemical information

Composition
Formula: C17H17N3OS / Number of atoms: 39 / Formula weight: 311.401 / Formal charge: 0
Others

6dl2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GUJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DL2
History
Create componentJun 1, 2018
Initial releaseApr 17, 2019
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 12.01c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C
CACTVS 3.385Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
OpenEye OEToolkits 2.0.6Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
OpenEye OEToolkits 2.0.6Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3

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InChIKey

InChI 1.03QLGVMPYXPORRCO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
OpenEye OEToolkits 2.0.64,13-dimethyl-5-(phenylmethyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraene

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PDB entries

Showing all 1 items

PDB-6dl2:
BRD4 bromodomain 1 in complex with HYB157

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