BioLiP

PDB

BioLiP

PDB CCD ID:

MVB

Number of entries in BioLiP:

Chemical formula:

C18 H26 O4

InChI:

InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1

InChIKey:

WWSNTLOVYSRDEL-TVKPWXLESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@H]3C[C@H](CC(=O)O3)O)O
CACTVS 3.341	C[CH]1C=CC2=CCC[CH](O)[CH]2[CH]1CC[CH]3C[CH](O)CC(=O)O3
OpenEye OEToolkits 1.5.0	CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O
CACTVS 3.341	C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]3C[C@@H](O)CC(=O)O3
ACDLabs 10.04	O=C3OC(CCC2C1C(=CCCC1O)C=CC2C)CC(O)C3

Name:

(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL

DrugBank:

DB08224

ZINC:

ZINC000006416565

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).