BioLiP

PDB

BioLiP

PDB CCD ID:

3KI

Number of entries in BioLiP:

Chemical formula:

C16 H20 O4

InChI:

InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15-/m1/s1

InChIKey:

JBBDMFIFQBMXHD-FHFZEBMASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CC#CC#C/C=C/C[C@H]([C@@H](CCCCC(=O)O)O)O
OpenEye OEToolkits 2.0.7	C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O
CACTVS 3.385	O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C
CACTVS 3.385	O[C@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C

Name:

(6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid

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).