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- ChemComp-B6W: 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6W
NameName: 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide

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Chemical information

Composition
Formula: C17H18ClN7O2 / Number of atoms: 45 / Formula weight: 387.824 / Formal charge: 0
Others

6eiy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B6W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EIY
History
Create componentSep 20, 2017
Other modificationSep 25, 2017
Initial releaseMay 2, 2018
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3
OpenEye OEToolkits 2.0.6CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl

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SMILES CANONICAL

CACTVS 3.385CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3
OpenEye OEToolkits 2.0.6CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl

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InChI

InChI 1.03InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26)

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InChIKey

InChI 1.03TUVMHEGGYLIJHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6eiy:
Crystal structure of KDM5B in complex with KDOPZ000034a.

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