BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C20 H16 O3

InChI:

InChI=1/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

InChIKey:

GFANZDFKCCJYRF-NSISKUIABV

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O
CACTVS 3.341	O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O
CACTVS 3.341	O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O
ACDLabs 10.04	OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O

Name:

(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE

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).