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BioLiP

PDB CCD ID: BPI
Number of entries in BioLiP: 1
Chemical formula: C18 H16 O3
InChI: InChI=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-/m1/s1
InChIKey: WCUHTHVUZQCBTI-KBAYOESNSA-N
SMILES:
SoftwareSMILES
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
ACDLabs 10.04OC4c3c(c1c(ccc2c1cccc2)cc3)CC(O)C4O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc3c2c4c(cc3)C(C(C(C4)O)O)O
CACTVS 3.341O[CH]1Cc2c(ccc3ccc4ccccc4c23)[CH](O)[CH]1O
Name:(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL;
1S-TRANS-ANTI-BENZO[C]PHENANTHRENE
DrugBank: DB07479
ZINC: ZINC000033607667
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)(download the PDF file).
  • 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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