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BioLiP

PDB CCD ID: TBT
Number of entries in BioLiP: 0
Chemical formula: C18 H16 O3
InChI: InChI=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
InChIKey: PJLYABOZZKPPFO-BZSNNMDCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc3c2cc4c(c3)C(C(C(C4)O)O)O
CACTVS 3.341O[CH]1Cc2cc3c(ccc4ccccc34)cc2[CH](O)[CH]1O
CACTVS 3.341O[C@H]1Cc2cc3c(ccc4ccccc34)cc2[C@H](O)[C@H]1O
ACDLabs 10.04OC4c3c(cc1c(ccc2ccccc12)c3)CC(O)C4O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc3c2cc4c(c3)[C@@H]([C@H]([C@H](C4)O)O)O
Name:8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
ZINC: ZINC000033821527
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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