BioLiP

PDB

BioLiP

PDB CCD ID:

M3X

Number of entries in BioLiP:

Chemical formula:

C15 H27 N5 O9 P

InChI:

InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H5,17,18,19,23,24,25,26,27)/p+1/t8-,9+,11+,12+,13+/m0/s1

InChIKey:

HXUVGGWPASIJQK-IINAIABHSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[n+](c(nc1N)NCCCCC(C(=O)O)N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.385	N[CH](CCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O
CACTVS 3.385	N[C@@H](CCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O
OpenEye OEToolkits 2.0.7	c1c[n+](c(nc1N)NCCCC[C@@H](C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

Name:

(2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid;
lysidine 5'-monophosphate

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).