BioLiP

PDB

BioLiP

PDB CCD ID:

A6O

Number of entries in BioLiP:

Chemical formula:

C20 H26 O3

InChI:

InChI=1S/C20H26O3/c1-3-20(18(21)9-10-19(20)22)12-11-14-5-4-6-15-13-16(23-2)7-8-17(14)15/h7-8,11,13,18,21H,3-6,9-10,12H2,1-2H3/b14-11+/t18-,20+/m0/s1

InChIKey:

ZXYHLOFRRMDJAQ-OUBQQWGRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@]1(C/C=C/2CCCc3cc(OC)ccc/23)[C@@H](O)CCC1=O
OpenEye OEToolkits 2.0.6	CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCc3c2ccc(c3)OC
CACTVS 3.385	CC[C]1(CC=C2CCCc3cc(OC)ccc23)[CH](O)CCC1=O
OpenEye OEToolkits 2.0.6	CCC1(C(CCC1=O)O)CC=C2CCCc3c2ccc(c3)OC

Name:

(2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one

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).