BioLiP

PDB

BioLiP

PDB CCD ID:

S5R

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O8 P

InChI:

InChI=1S/C12H19N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3,14-16H,4-6H2,1-2H3,(H,17,18)(H2,19,20,21)/t12-/m1/s1

InChIKey:

FVZJSLHHGJVQIU-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@](C)(CO)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CO)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CO)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[C@](C)(CO)C(O)=O)c1O

Name:

(2~{R})-2-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-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).