BioLiP

PDB

BioLiP

PDB CCD ID:

DC8

Number of entries in BioLiP:

Chemical formula:

C18 H16 F2 O3

InChI:

InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1

InChIKey:

QJSMFUTULGSHNQ-ZOBUZTSGSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CC(F)(F)C[CH]24
CACTVS 3.341	Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CC(F)(F)C[C@H]24
OpenEye OEToolkits 1.5.0	c1cc(ccc1[C@H]2[C@H]3CC(C[C@H]3c4cc(ccc4O2)O)(F)F)O
ACDLabs 10.04	FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)ccc(O)c3)C4
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O

Name:

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

ChEMBL:

CHEMBL236718

DrugBank:

DB07638

ZINC:

ZINC000014972438

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).