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- ChemComp-69F: (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 69F
NameName: (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

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Chemical information

Composition
Formula: C23H22N2O2 / Number of atoms: 49 / Formula weight: 358.433 / Formal charge: 0
Others

5i8b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I8B
History
Create componentFeb 19, 2016
Initial releaseApr 20, 2016
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

ACDLabs 12.01C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1

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InChIKey

InChI 1.03XKIQUMIGIBMUJB-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits 2.0.4(4~{R})-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

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PDB entries

Showing all 1 items

PDB-5i8b:
CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one)

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