BioLiP

PDB

BioLiP

PDB CCD ID:

P50

Number of entries in BioLiP:

Chemical formula:

C40 H76 N O9 P

InChI:

InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(41)33-42)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33,37-38H,3-16,19-32,34-36,41H2,1-2H3,(H,45,46)/b18-17-/t37-,38-/m0/s1

InChIKey:

YXDSQFSRKMJOST-GSXCXXIQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C=O)N)OC(=O)CCCCCCCC=CCCCCCCCC
ACDLabs 12.01	O=C(CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC(N)C=O
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](C=O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C=O)OC(=O)CCCCCCCC=CCCCCCCCC

Name:

(19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate

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).