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BioLiP

PDB CCD ID: 2B0
Number of entries in BioLiP: 0
Chemical formula: C9 H12 N O5 P
InChI: InChI=1S/C9H12NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4-5,12H,2-3H2,1H3,(H2,13,14,15)
InChIKey: LTUHULTYAHVJIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CC[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)CCP(=O)(O)O)C=O)O
ACDLabs 12.01O=P(O)(O)CCc1cnc(c(O)c1C=O)C
Name:[2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid
ChEMBL: CHEMBL3427368
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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