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BioLiP

PDB CCD ID: PL8
Number of entries in BioLiP: 4
Chemical formula: C16 H22 N3 O7 P
InChI: InChI=1S/C16H22N3O7P/c1-10-15(21)13(11(7-17-10)9-26-27(23,24)25)8-18-14-5-4-12(3-2-6-20)19-16(14)22/h4-5,7,18,20-21H,2-3,6,8-9H2,1H3,(H,19,22)(H2,23,24,25)
InChIKey: DNUFYYJENFLUSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O
ACDLabs 12.01O=C2C(NCc1c(cnc(c1O)C)COP(=O)(O)O)=CC=C(N2)CCCO
Name:[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
ZINC: ZINC000098209305
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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