BioLiP

PDB

BioLiP

PDB CCD ID:

I0G

Number of entries in BioLiP:

Chemical formula:

C18 H18 O3

InChI:

InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

InChIKey:

XIESSJVMWNJCGZ-VKJFTORMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O
CACTVS 3.341	Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[CH]24
CACTVS 3.341	Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CCC[C@H]24
ACDLabs 10.04	Oc1ccc(cc1)C4Oc2c(cc(O)cc2)C3CCCC34

Name:

(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

ChEMBL:

CHEMBL278703

DrugBank:

DB07933

ZINC:

ZINC000012353762

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).