BioLiP

PDB

BioLiP

PDB CCD ID:

PDJ

Number of entries in BioLiP:

Chemical formula:

C38 H75 N O5 S

InChI:

InChI=1S/C38H75NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-32-36(34-45-33-35(39)31-40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,40H,3-34,39H2,1-2H3/t35-,36-/m1/s1

InChIKey:

BRVXVNDGAKVNMP-LQFQNGICSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)CO)OC(=O)CCCCCCCCCCCCCCC
ACDLabs 10.04	O=C(OC(CSCC(N)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)N)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCC(=O)OCC(CSCC(CO)N)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.341	CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](N)CO)OC(=O)CCCCCCCCCCCCCCC

Name:

(2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE

ZINC:

ZINC000058638622

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).