BioLiP

PDB

BioLiP

PDB CCD ID:

WQF

Number of entries in BioLiP:

Chemical formula:

C12 H17 N2 O7 P

InChI:

InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,10,14-15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1

InChIKey:

HVUNMKYNYWDWQK-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=C)C(O)=O)c1O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C=C)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C=C)C(=O)O)O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C=C)C(=O)O)O
ACDLabs 12.01	Oc1c(CNC(C=C)C(=O)O)c(cnc1C)COP(=O)(O)O

Name:

(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic 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).