BioLiP

PDB

BioLiP

PDB CCD ID:

XP3

Number of entries in BioLiP:

Chemical formula:

C16 H26 O3

InChI:

InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-13-10-14(18)11-16(19)15(13)12-17/h6-7,14,17-18H,2-5,8-12H2,1H3

InChIKey:

UIYPBPASYFNZQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1
CACTVS 3.385	CCCCC/C=C/CCC1=C(CO)C(=O)C[C@H](O)C1
OpenEye OEToolkits 2.0.7	CCCCC/C=C/CCC1=C(C(=O)C[C@@H](C1)O)CO
OpenEye OEToolkits 2.0.7	CCCCCC=CCCC1=C(C(=O)CC(C1)O)CO

Name:

(5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-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).