BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJM

Number of entries in BioLiP:

Chemical formula:

C22 H37 N O7 S

InChI:

InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29)/b10-9-

InChIKey:

LFZDKQJJMZRWMV-KTKRTIGZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(C1=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7	CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O
CACTVS 3.385	CCCCCCCC\C=C/CCCCCCCC(=O)ON1C(=O)CC(C1=O)[S](O)(=O)=O

Name:

1-[(~{Z})-octadec-9-enoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic 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).