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BioLiP

PDB CCD ID: 3SO
Number of entries in BioLiP: 8
Chemical formula: C19 H19 N2 O6 P
InChI: InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+
InChIKey: UHCJSBYGRGJECF-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)Cc2c[nH]c3c2cccc3)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)Cc2c[nH]c3c2cccc3)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)Cc2c[nH]c3ccccc23)c1O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1\C=C\C(=O)Cc3c2ccccc2nc3)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=C\C(=O)Cc2c[nH]c3ccccc23)c1O
Name:{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
ZINC: ZINC000223254841
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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