BioLiP

PDB

BioLiP

PDB CCD ID:

97N

Number of entries in BioLiP:

Chemical formula:

C19 H36 O4

InChI:

InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1

InChIKey:

KVYUBFKSKZWZSV-ZEVQVBBLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.9.2	CCCCCCC=CCCCCCCCC(=O)OCC(CO)O
OpenEye OEToolkits 1.9.2	CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O
CACTVS 3.385	CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
ACDLabs 12.01	CCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO

Name:

(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate

ZINC:

ZINC000032840893

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).