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BioLiP

PDB CCD ID: NKY
Number of entries in BioLiP: 3
Chemical formula: C18 H17 F N6 O3
InChI: InChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24)
InChIKey: IKMWNWITXAECMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(C(=O)NC)cccc1Nc3nc(n(C(c2c(cccc2OC)F)=O)n3)N
CACTVS 3.385CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N
Name:3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide
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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