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- ChemComp-1H2: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 1H2
NameName: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol

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Chemical information

Composition
Formula: C18H17NO3 / Number of atoms: 39 / Formula weight: 295.332 / Formal charge: 0
Others

4j0r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1H2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J0R
History
Create componentFeb 1, 2013
Initial releaseFeb 8, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
CACTVS 3.370Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3)O

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SMILES CANONICAL

CACTVS 3.370Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3ccccc3)O

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InChI

InChI 1.03InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m1/s1

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InChIKey

InChI 1.03FEQUIPXIENTMJN-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
OpenEye OEToolkits 1.7.63-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-oxidanyl(phenyl)methyl]phenol

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PDB entries

Showing all 1 items

PDB-4j0r:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand

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