BioLiP

PDB

BioLiP

PDB CCD ID:

Y73

Number of entries in BioLiP:

Chemical formula:

C42 H81 N O3

InChI:

InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17?,37-35+/t40-,41-/m1/s1

InChIKey:

VJSBNBBOSZJDKB-MHVYWWPXSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC(CO)C(O)\C=C\CCCCCCCCCCCCC)CCCCCCCCCCCCC/C=C\CCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
CACTVS 3.385	CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
CACTVS 3.385	CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

Name:

N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide

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).