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BioLiP

PDB CCD ID: SY6
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N6 O3
InChI: InChI=1S/C20H18N6O3/c21-7-13-2-1-12(8-22-13)9-24-20(29)18-19(28)15-3-4-17(25-16(15)10-23-18)26-6-5-14(27)11-26/h1-4,8,10,14,27-28H,5-6,9,11H2,(H,24,29)/t14-/m1/s1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N
CACTVS 3.385O[C@@H]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N
OpenEye OEToolkits 2.0.7c1cc(ncc1CNC(=O)c2c(c3ccc(nc3cn2)N4CCC(C4)O)O)C#N
OpenEye OEToolkits 2.0.7c1cc(ncc1CNC(=O)c2c(c3ccc(nc3cn2)N4CC[C@H](C4)O)O)C#N
Name:N-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide
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)(download the PDF file).
  • 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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