BioLiP

PDB

BioLiP

PDB CCD ID:

BZR

Number of entries in BioLiP:

Chemical formula:

C18 H16 O3

InChI:

InChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18-/m1/s1

InChIKey:

XKOJNRIIGYARBJ-KZNAEPCWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2cc3c(ccc4c3CC(C(C4O)O)O)cc2c1
CACTVS 3.341	O[CH]1Cc2c(ccc3cc4ccccc4cc23)[CH](O)[CH]1O
CACTVS 3.341	O[C@@H]1Cc2c(ccc3cc4ccccc4cc23)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	c1ccc2cc3c(ccc4c3C[C@H]([C@H]([C@@H]4O)O)O)cc2c1
ACDLabs 10.04	OC4c2c(c1cc3c(cc1cc2)cccc3)CC(O)C4O

Name:

1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).