BioLiP

PDB

BioLiP

PDB CCD ID:

7E8

Number of entries in BioLiP:

Chemical formula:

C17 H32 O4

InChI:

InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h7-8,16,18-19H,2-6,9-15H2,1H3/b8-7-/t16-/m1/s1

InChIKey:

LVBAGTJIDOCNIJ-XITLMJRVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCC(O)CO)CCCCC\C=C/CCCCCC
CACTVS 3.370	CCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO
OpenEye OEToolkits 1.7.0	CCCCCCC=CCCCCCC(=O)OCC(CO)O
OpenEye OEToolkits 1.7.0	CCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O
CACTVS 3.370	CCCCCCC=CCCCCCC(=O)OC[CH](O)CO

Name:

(2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE;
7.7 MAG

ZINC:

ZINC000095921217

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).