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- ChemComp-BPJ: (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: BPJ
NameName: (1R)-1,2,3,4-tetrahydro-benzo[C]phenanthrene-2,3,4-triol
Synonyms: 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE

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Chemical information

Composition
Formula: C18H16O3 / Number of atoms: 37 / Formula weight: 280.318 / Formal charge: 0
Others

1hx4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BPJ / Model coordinates PDB-ID: 1HX4
History
Create componentJan 25, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04OC4c3c(c1c(ccc2c1cccc2)cc3)CC(O)C4O
CACTVS 3.341O[CH]1Cc2c(ccc3ccc4ccccc4c23)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc3c2c4c(cc3)C(C(C(C4)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1Cc2c(ccc3ccc4ccccc4c23)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc3c2c4c(cc3)[C@@H]([C@H]([C@H](C4)O)O)O

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InChI

InChI 1.03InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m0/s1

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InChIKey

InChI 1.03WCUHTHVUZQCBTI-SZMVWBNQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S,4S)-1,2,3,4-tetrahydrobenzo[c]phenanthrene-2,3,4-triol
OpenEye OEToolkits 1.5.0(9S,10S,11S)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-triol

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PDB entries

Showing all 2 items

PDB-1hx4:
MOLECULAR TOPOLOGY OF POLYCYCLIC AROMATIC CARCINOGENS DETERMINES DNA ADDUCT CONFORMATION: A LINK TO TUMORIGENIC ACTIVITY

PDB-2rou:
Stereospecific Conformations of N2-dG 1R-trans-anti-Benzo[c]phenanthrene DNA Adducts: 3'-Intercalation of the 1R Adduct and 5'-Minor Groove Orientation of the 1S Adduct in an Iterated (CG)3 Repeat

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