BioLiP

PDB

BioLiP

PDB CCD ID:

P3X

Number of entries in BioLiP:

Chemical formula:

C35 H68 N O8 P

InChI:

InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,33H,3-9,11,13-32,36H2,1-2H3,(H,39,40)/b12-10+/t33-/m1/s1

InChIKey:

IXIBEFBSXYIWMP-VCRBCDDQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCC)CO[P](O)(=O)OCCN
ACDLabs 12.01	NCCOP(O)(=O)OCC(COC(=O)CCCCCCC\C=C\CCCC)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCC)CO[P](O)(=O)OCCN

Name:

(5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate

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).