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BioLiP

PDB CCD ID: 4P4
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F N5 O2
InChI: InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
InChIKey: FYXCIBJXJYBWPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
ACDLabs 12.01c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5
Name:8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide;
GNE-495
ChEMBL: CHEMBL3623138
ZINC: ZINC000144770252
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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