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BioLiP

PDB CCD ID: 2B6
Number of entries in BioLiP: 4
Chemical formula: C16 H15 N4 O6 P S
InChI: InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+
InChIKey: GUGJKPFDBSWCQD-CZIZESTLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/C(=O)c2nc3ccccc3s2)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=NC(=O)c2nc3ccccc3s2)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2)c1O
Name:(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ZINC: ZINC000098208123
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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