BioLiP

PDB

BioLiP

PDB CCD ID:

A1IOW

Number of entries in BioLiP:

Chemical formula:

C18 H26 O2

InChI:

InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16?,17-,18+/m0/s1

InChIKey:

QMTNOLKHSWIQBE-UQJFVLDMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C]12CC[C](C)(O1)[CH](C2)OCc3ccccc3C
CACTVS 3.385	CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc3ccccc3C
OpenEye OEToolkits 2.0.7	Cc1ccccc1COC2CC3(CCC2(O3)C)C(C)C
OpenEye OEToolkits 2.0.7	Cc1ccccc1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C

Name:

(1~{S},2~{R},4~{R})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

ChEMBL:

CHEMBL1903971

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).