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BioLiP

PDB CCD ID: NPL
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.341Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C
OpenEye OEToolkits 1.5.0Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O
ACDLabs 10.04O=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, Peter L 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).

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