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- ChemComp-QCZ: ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)py... -

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Basic information

EntryDatabase: PDB chemical components / ID: QCZ
NameName: ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide

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Chemical information

Composition
Formula: C18H19N3O3 / Number of atoms: 43 / Formula weight: 325.362 / Formal charge: 0
Others

6zb1

Type: non-polymer / PDB classification: HETAIN / Three letter code: QCZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZB1
History
Create componentJun 8, 2020
Initial releaseAug 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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=CC(=CN(Cc2ccccc2)C1=O)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7CNC(=O)C1=CC(=CN(C1=O)Cc2ccccc2)C(=O)NC3CC3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)C1=CC(=CN(Cc2ccccc2)C1=O)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7CNC(=O)C1=CC(=CN(C1=O)Cc2ccccc2)C(=O)NC3CC3

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InChI

InChI 1.03InChI=1S/C18H19N3O3/c1-19-17(23)15-9-13(16(22)20-14-7-8-14)11-21(18(15)24)10-12-5-3-2-4-6-12/h2-6,9,11,14H,7-8,10H2,1H3,(H,19,23)(H,20,22)

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InChIKey

InChI 1.03QZZCUOVXHPAQRQ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6zb1:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK620

PDB-6zb3:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK620

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