BioLiP

PDB

BioLiP

PDB CCD ID:

0OA

Number of entries in BioLiP:

Chemical formula:

C35 H69 O10 P

InChI:

InChI=1S/C35H69O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-42-27-30(41-2)28-44-46(39,40)45-35-32(25-31(36)33(37)34(35)38)43-26-29-22-19-18-20-23-29/h29-38H,3-28H2,1-2H3,(H,39,40)/t30-,31+,32+,33-,34+,35+/m1/s1

InChIKey:

WBYCFPKMFURULR-VYXDPQKESA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)C[CH]1OCC2CCCCC2)OC
ACDLabs 12.01	O=P(O)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O)OCC(OC)COCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC2CCCCC2)OC
CACTVS 3.370	CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC2CCCCC2)OC

Name:

(1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate;
phosphatidylinositol ether lipid analogue 24 (PIA24)

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).