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- ChemComp-8SK: benzo[a]pyren-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 8SK
NameName: benzo[a]pyren-3-ol

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Chemical information

Composition
Formula: C20H12O / Number of atoms: 33 / Formula weight: 268.309 / Formal charge: 0
Others

5nbw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8SK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NBW
History
Create componentMar 2, 2017
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Nikkaji / 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

CACTVS 3.385Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)O

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InChI

InChI 1.03InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H

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InChIKey

InChI 1.03SPUUWWRWIAEPDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6benzo[a]pyren-3-ol

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PDB entries

Showing all 1 items

PDB-5nbw:
Crystal structure of the Fab fragment 22F12 in complex with 3-hydroxybenzo[a]pyrene

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