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- ChemComp-KLK: ~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohep... -

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Basic information

EntryDatabase: PDB chemical components / ID: KLK
NameName: ~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

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Chemical information

Composition
Formula: C12H16N2O2 / Number of atoms: 32 / Formula weight: 220.268 / Formal charge: 0
Others

6rwj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KLK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RWJ
History
Create componentJun 5, 2019
Initial releaseDec 9, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)C(=O)NC)CCCCC2=O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)C(=O)NC)CCCCC2=O

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InChI

InChI 1.03InChI=1S/C12H16N2O2/c1-7-10-8(5-3-4-6-9(10)15)11(14-7)12(16)13-2/h14H,3-6H2,1-2H3,(H,13,16)

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InChIKey

InChI 1.03PZYBAQLWKWXUON-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rwj:
Crystal Structure of BRD4(1) bound to inhibitor BUG0 (6)

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