BioLiP

PDB

BioLiP

PDB CCD ID:

UJO

Number of entries in BioLiP:

Chemical formula:

C29 H57 N O3

InChI:

InChI=1S/C29H57NO3/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(32)27(26-31)30-29(33)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28,31-32H,3-21,23,25-26H2,1-2H3,(H,30,33)/b24-22-/t27-,28+/m0/s1

InChIKey:

CUYUYRQLXJHPEB-UWJMOZLHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCC/C=C\[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O
CACTVS 3.385	CCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCC)O
CACTVS 3.385	CCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC

Name:

~{N}-[(~{Z},2~{S},3~{R})-1,3-bis(oxidanyl)heptadec-4-en-2-yl]dodecanamide

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).