BioLiP

PDB

BioLiP

PDB CCD ID:

NPL

Number of entries in BioLiP:

Chemical formula:

C9 H16 N2 O5 P

InChI:

InChI=1S/C9H15N2O5P/c1-6-9(12)8(3-10)7(4-11(6)2)5-16-17(13,14)15/h4H,3,5,10H2,1-2H3,(H2-,12,13,14,15)/p+1

InChIKey:

BDHMQTZHNOSTBZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.341	Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C
OpenEye OEToolkits 1.5.0	Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O
ACDLabs 10.04	O=P(O)(O)OCc1c[n+](c(c(O)c1CN)C)C

Name:

N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE

ZINC:

ZINC000006232635

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).