BioLiP

PDB

BioLiP

PDB CCD ID:

O3Z

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O8 P

InChI:

InChI=1S/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m1/s1

InChIKey:

ODVKKQWXKRZJLG-SECBINFHSA-N

SMILES:

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

Name:

(2~{R})-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).