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- ChemComp-OSN: (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pe... -

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Basic information

EntryDatabase: PDB chemical components / ID: OSN
NameName: (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

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Chemical information

Composition
Formula: C25H31N3O2 / Number of atoms: 61 / Formula weight: 405.533 / Formal charge: 0
Others

6yij

Type: non-polymer / PDB classification: HETAIN / Three letter code: OSN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YIJ
History
Create componentApr 1, 2020
Initial releaseApr 15, 2020
External linksUniChem / ChemSpider / 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 3.385COc1ccc2CCCN(CCCC=Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1
OpenEye OEToolkits 2.0.7CC1CC(=O)Nc2cccc(c2N1)C=CCCCN3CCCc4c3cc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2CCCN(CCC/C=C/c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1
OpenEye OEToolkits 2.0.7C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCCc4c3cc(cc4)OC

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InChI

InChI 1.03InChI=1S/C25H31N3O2/c1-18-16-24(29)27-22-11-6-9-20(25(22)26-18)8-4-3-5-14-28-15-7-10-19-12-13-21(30-2)17-23(19)28/h4,6,8-9,11-13,17-18,26H,3,5,7,10,14-16H2,1-2H3,(H,27,29)/b8-4+/t18-/m1/s1

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InChIKey

InChI 1.03VBTDHMQUNCGCSZ-SBLNNXNXSA-N

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PDB entries

Showing all 1 items

PDB-6yij:
Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand

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