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- ChemComp-0Q1: (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-ind... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Q1
NameName: (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol

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Chemical information

Composition
Formula: C20H19NO2 / Number of atoms: 42 / Formula weight: 305.37 / Formal charge: 0
Others

4gpj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0Q1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GPJ
History
Create componentAug 22, 2012
Initial releaseOct 12, 2012
External linksUniChem / ChemSpider / PubChem / 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 12.01n4oc(c(c1cc2c(cc1)CCC2(O)c3ccccc3)c4C)C
CACTVS 3.370Cc1onc(C)c1c2ccc3CC[C](O)(c4ccccc4)c3c2
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)C(CC3)(c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.370Cc1onc(C)c1c2ccc3CC[C@@](O)(c4ccccc4)c3c2
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)[C@@](CC3)(c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C20H19NO2/c1-13-19(14(2)23-21-13)16-9-8-15-10-11-20(22,18(15)12-16)17-6-4-3-5-7-17/h3-9,12,22H,10-11H2,1-2H3/t20-/m1/s1

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InChIKey

InChI 1.03SEOJJNHYXOQNOZ-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol
OpenEye OEToolkits 1.7.6(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydroinden-1-ol

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PDB entries

Showing all 1 items

PDB-4gpj:
Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand

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