BioLiP

PDB

BioLiP

PDB CCD ID:

5VI

Number of entries in BioLiP:

Chemical formula:

C20 H36 N O10 P

InChI:

InChI=1S/C20H36NO10P/c1-3-5-6-7-8-9-10-12-19(23)31-16(13-28-18(22)11-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h3,16-17H,1,4-15,21H2,2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1

InChIKey:

QOQOJXXMIFYVDE-IRXDYDNUSA-N

SMILES:

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

Name:

(2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

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).