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SummaryGeometryRelated PDB entries

TBT

Summary
Name:8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
Formula:C18 H16 O3
Formal charge:0
Formula weight:280.318 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(8S,9S,10S)-8,9,10,11-tetrahydrotetraphene-8,9,10-triol
OpenEye OEToolkits1.5.0(8S,9S,10S)-8,9,10,11-tetrahydrobenzo[b]phenanthrene-8,9,10-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC4c3c(cc1c(ccc2ccccc12)c3)CC(O)C4O
SMILES_CANONICALCACTVS3.341O[C@H]1Cc2cc3c(ccc4ccccc34)cc2[C@H](O)[C@H]1O
SMILESCACTVS3.341O[CH]1Cc2cc3c(ccc4ccccc34)cc2[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)ccc3c2cc4c(c3)[C@@H]([C@H]([C@H](C4)O)O)O
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)ccc3c2cc4c(c3)C(C(C(C4)O)O)O
InChIInChI1.03InChI=1S/C18H16O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1
InChIKeyInChI1.03PJLYABOZZKPPFO-BZSNNMDCSA-N

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PDB entries from 2024-07-17

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