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- ChemComp-BAP: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE -

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Basic information

EntryDatabase: PDB chemical components / ID: BAP
NameName: 1,2,3-trihydroxy-1,2,3,4-tetrahydrobenzo[A]pyrene

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Chemical information

Composition
Formula: C20H16O3 / Number of atoms: 39 / Formula weight: 304.339 / Formal charge: 0
Others

1dxa

BPC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BAP / Model coordinates PDB-ID: 1DXA / Replaces: BPC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / 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 10.04OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O
CACTVS 3.341O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O

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InChI

InChI 1.03InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

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InChIKey

InChI 1.03GFANZDFKCCJYRF-NSISKUIASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol
OpenEye OEToolkits 1.5.0(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol

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