BioLiP

PDB

BioLiP

PDB CCD ID:

UK0

Number of entries in BioLiP:

Chemical formula:

C20 H28 O3

InChI:

InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1

InChIKey:

HHWOKJDCJVESIF-JBCDFXQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3
OpenEye OEToolkits 2.0.7	CC1CCC2(C(C1(C)CCc3ccoc3)CCC=C2C(=O)O)C
OpenEye OEToolkits 2.0.7	C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCc3ccoc3)CCC=C2C(=O)O)C
CACTVS 3.385	C[CH]1CC[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3

Name:

(4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

ChEMBL:

CHEMBL461615

ZINC:

ZINC000028536305

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).