BioLiP

PDB

BioLiP

PDB CCD ID:

NMA

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O7 P

InChI:

InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)

InChIKey:

NHGDGJKONAZETF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O
ACDLabs 10.04	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(C)C(=O)O)O

Name:

N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-2-METHYLALANINE;
N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE

DrugBank:

DB04241

ZINC:

ZINC000002046989

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).