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- ChemComp-TBC: (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE -

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Basic information

EntryDatabase: PDB chemical components / ID: TBC
NameName: (9S,10R)-9-hydroxy-7,8,9,10-tetrahydrobenzo[A]pyrene

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Chemical information

Composition
Formula: C20H16O / Number of atoms: 37 / Formula weight: 272.34 / Formal charge: 0
Others

1n8c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TBC / Model coordinates PDB-ID: 1N8C
History
Create componentNov 26, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04OC5Cc2c(cc1ccc4c3c1c2ccc3ccc4)CC5
CACTVS 3.341OC1CCc2cc3ccc4cccc5ccc(c2C1)c3c45
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(CC4)O

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SMILES CANONICAL

CACTVS 3.341OC1CCc2cc3ccc4cccc5ccc(c2C1)c3c45
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H](CC4)O

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InChI

InChI 1.03InChI=1S/C20H16O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-5,7,9-10,16,21H,6,8,11H2

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InChIKey

InChI 1.03WJDNKJGWMKTBJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-9-ol
OpenEye OEToolkits 1.5.0(9S)-7,8,9,10-tetrahydrobenzo[a]pyren-9-ol

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PDB entries

Showing all 1 items

PDB-1n8c:
Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex

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