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- ChemComp-2QL: (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QL
NameName: (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol

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Chemical information

Composition
Formula: C24H18O3 / Number of atoms: 45 / Formula weight: 354.398 / Formal charge: 0
Others

2miv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2MIV
History
Create componentJan 9, 2014
Initial releaseApr 2, 2014
External linksUniChem / ChemSpider / 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 12.01OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O
CACTVS 3.385O[CH]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C(C6)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)[C@H]([C@@H]([C@@H](C6)O)O)O

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InChI

InChI 1.03InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1

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InChIKey

InChI 1.03HWQNIRBJKZENJU-CTUHWIOQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol

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PDB entries

Showing all 2 items

PDB-2miv:
NMR studies of N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA: Impact of adduct stereochemistry, size, and local DNA structure on solution conformations

PDB-2miw:
Nuclear magnetic resonance studies of N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA: Impact of adduct stereochemistry, size, and local DNA structure on solution conformations

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