BioLiP

PDB

BioLiP

PDB CCD ID:

SBM

Number of entries in BioLiP:

Chemical formula:

C30 H61 N O8 P

InChI:

InChI=1S/C30H60NO8P/c1-6-8-10-12-14-15-17-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-16-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1/t28-/m0/s1

InChIKey:

YCHNJZJVKCSKTN-NDEPHWFRSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

Name:

2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

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).