BAP

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

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count3
Bond Count43
Aromatic Bond Count19
2D diagram of BAP
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Chemical Component Summary

Name1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
Systematic Name (OpenEye OEToolkits)(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
FormulaC20 H16 O3
Molecular Weight304.339
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O
SMILESCACTVS3.341O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O
Canonical SMILESCACTVS3.341 O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 GFANZDFKCCJYRF-NSISKUIASA-N

Drug Info: DrugBank

DrugBank IDDB07435 
Name1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
Groups experimental
Synonyms1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE

Drug Targets

NameTarget SequencePharmacological ActionActions
DNA polymerase kappaMDSTKEKCDSYKDDLLLRMGLNDNKAGMEGLDKEKINKIIMEATKGSRFY...unknown
DNA polymerase IMKNKLVLIDGNSVAYRAFFALPLLHNDKGIHTNAVYGFTMMLNKILAEEQ...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 5287739