BioLiP

PDB

BioLiP

PDB CCD ID:

VPY

Number of entries in BioLiP:

Chemical formula:

C23 H38 O3 S

InChI:

InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1

InChIKey:

UUOPRYPOAXYNLX-NZRYSPDRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCC(CO)O
CACTVS 3.385	CCCCCC=CCC=CCC=CCC=CCCCC(=O)SC[CH](O)CO
CACTVS 3.385	CCCCC\C=C/C\C=C/C/C=C\C\C=C/CCCC(=O)SC[C@H](O)CO
ACDLabs 12.01	S(C(=O)CCC[C@H]=CC[C@H]=CCC=[C@H]C[C@H]=[C@H]CCCCC)CC(O)CO
OpenEye OEToolkits 2.0.7	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SC[C@@H](CO)O

Name:

S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate

ZINC:

ZINC000027645633

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).