BioLiP

PDB

BioLiP

PDB CCD ID:

MJI

Number of entries in BioLiP:

Chemical formula:

C22 H44 F3 O6 P

InChI:

InChI=1S/C22H44F3O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25/h21H,3-20H2,1-2H3,(H,26,27)/t21-/m1/s1

InChIKey:

XPTFBVFCGHXMRK-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@](=O)(O)OC
ACDLabs 10.04	FC(F)(F)COCC(OP(=O)(OC)O)COCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OC
CACTVS 3.341	CCCCCCCCCCCCCCCCOC[CH](COCC(F)(F)F)O[P](O)(=O)OC
CACTVS 3.341	CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](O)(=O)OC

Name:

1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE;
MJ33 INHIBITOR

ChEMBL:

CHEMBL1234344

ZINC:

ZINC000015546241

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).