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- ChemComp-QFN: (4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: QFN
NameName: (4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one

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Chemical information

Composition
Formula: C22H21ClN4O2 / Number of atoms: 50 / Formula weight: 408.881 / Formal charge: 0
Others

6zci

Type: non-polymer / PDB classification: HETAIN / Three letter code: QFN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZCI
History
Create componentJun 15, 2020
Initial releaseDec 23, 2020
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

CACTVS 3.385CN1C=C(C=C(C)C1=O)N2[CH](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=O
OpenEye OEToolkits 2.0.7Cc1c2c(n(n1)C3CC3)C(=O)N(C2c4ccc(cc4)Cl)C5=CN(C(=O)C(=C5)C)C

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C=C(C)C1=O)N2[C@H](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=O
OpenEye OEToolkits 2.0.7Cc1c2c(n(n1)C3CC3)C(=O)N([C@@H]2c4ccc(cc4)Cl)C5=CN(C(=O)C(=C5)C)C

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InChI

InChI 1.03InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m1/s1

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InChIKey

InChI 1.03PXGREUPWZAUELV-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-6zci:
Crystal structure of BRD4-BD1 in complex with NVS-BET-1

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