BioLiP

PDB

BioLiP

PDB CCD ID:

E87

Number of entries in BioLiP:

Chemical formula:

C44 H85 N O6 S

InChI:

InChI=1S/C44H85NO6S/c1-4-7-10-13-16-18-20-22-25-28-31-34-43(48)50-37-41(51-44(49)35-32-29-26-23-21-19-17-14-11-8-5-2)39-52-38-40(36-46)45-42(47)33-30-27-24-15-12-9-6-3/h40-41,46H,4-39H2,1-3H3,(H,45,47)/t40-,41-/m1/s1

InChIKey:

XFKPIMKYVGTUPF-GYOJGHLZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)=O
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCC(=O)OCC(CSCC(CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC

Name:

(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate

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).