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- ChemComp-XZ8: 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: XZ8
NameName: 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one

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Chemical information

Composition
Formula: C14H13N3O2 / Number of atoms: 32 / Formula weight: 255.272 / Formal charge: 0
Others

4ts8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TS8
History
Create componentJun 19, 2014
Modify descriptorSep 5, 2014
Initial releaseJul 1, 2015
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

ACDLabs 12.01O=C(n2cc(C=1C(=O)NNC=1C)c3ccccc23)C
CACTVS 3.385CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O
OpenEye OEToolkits 1.9.2CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O
OpenEye OEToolkits 1.9.2CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C

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InChI

InChI 1.03InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19)

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InChIKey

InChI 1.03HCHHWOYUIPSLJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 1.9.24-(1-ethanoylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one

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PDB entries

Showing all 2 items

PDB-4ts8:
Crystal structure of the bromodomain of human CREBBP in complex with XZ08

PDB-5d7x:
Crystal structure of the human BRPF1 bromodomain in complex with XZ08

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