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- ChemComp-BKD: 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BKD
NameName: 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

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Chemical information

Composition
Formula: C20H22N4O / Number of atoms: 47 / Formula weight: 334.415 / Formal charge: 0
Others

6alc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ALC
History
Create componentAug 9, 2017
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01C5C(Cn4c1CCN(C(C)=O)Cc1c(c2c3c(ccc2)ncc3)n4)C5
CACTVS 3.385CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5c4cc[nH]5)C1

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5c4cc[nH]5)C1

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InChI

InChI 1.03InChI=1S/C20H22N4O/c1-13(25)23-10-8-19-17(12-23)20(22-24(19)11-14-5-6-14)16-3-2-4-18-15(16)7-9-21-18/h2-4,7,9,14,21H,5-6,8,10-12H2,1H3

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InChIKey

InChI 1.03MPXKOIKIRQBXKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
OpenEye OEToolkits 2.0.61-[1-(cyclopropylmethyl)-3-(1~{H}-indol-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6alc:
CREBBP bromodomain in complex with Cpd 4 (1-(1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)

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