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- ChemComp-JW4: 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JW4
NameName: 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole

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Chemical information

Composition
Formula: C25H22N4O / Number of atoms: 52 / Formula weight: 394.468 / Formal charge: 0
Others

6moa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MOA
History
Create componentOct 5, 2018
Modify nameOct 24, 2018
Initial releaseJan 23, 2019
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 12.01c3(cc2nc(C1CC1)nc2c(c3)c5c4cccnc4ccc5C)c6c(C)noc6C
CACTVS 3.385Cc1onc(C)c1c2cc3[nH]c(nc3c(c2)c4c(C)ccc5ncccc45)C6CC6
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(noc6C)C)cccn2

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2cc3[nH]c(nc3c(c2)c4c(C)ccc5ncccc45)C6CC6
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(noc6C)C)cccn2

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InChI

InChI 1.03InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)

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InChIKey

InChI 1.03KHQQNXFBTALTQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-6-methylquinoline
OpenEye OEToolkits 2.0.64-[2-cyclopropyl-7-(6-methylquinolin-5-yl)-3~{H}-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

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PDB entries

Showing all 1 items

PDB-6moa:
C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor

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