BioLiP

PDB

BioLiP

PDB CCD ID:

A1D7T

Number of entries in BioLiP:

Chemical formula:

C36 H71 N O3

InChI:

InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17+/t34-,35+/m0/s1

InChIKey:

MJQIARGPQMNBGT-CJDDIQBSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCCCC[CH](O)[CH](CO)NC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCC=CCCCCCCCC)O
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCCCC)O
CACTVS 3.385	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCCCC

Name:

(~{E})-~{N}-[(2~{S},3~{R})-1,3-bis(oxidanyl)octadecan-2-yl]octadec-9-enamide

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).