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BAP

Summary
Name:1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
Formula:C20 H16 O3
Formal charge:0
Formula weight:304.339 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol
OpenEye OEToolkits1.5.0(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O
SMILES_CANONICALCACTVS3.341O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O
SMILESCACTVS3.341O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O
SMILESOpenEye OEToolkits1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03GFANZDFKCCJYRF-NSISKUIASA-N

219869

PDB entries from 2024-05-15

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