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BioLiP

PDB CCD ID: KFI
Number of entries in BioLiP: 4
Chemical formula: C21 H17 Cl N6 O
InChI: InChI=1S/C21H17ClN6O/c22-17-10-14(11-18(25-17)23-15-6-7-15)21(29)24-16-8-9-28-19(12-16)26-20(27-28)13-4-2-1-3-5-13/h1-5,8-12,15H,6-7H2,(H,23,25)(H,24,29)
InChIKey: VDZMLBAIUXWXLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c4)Cl)NC5CC5
CACTVS 3.385Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
ACDLabs 12.01Clc1nc(NC2CC2)cc(c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
Name:2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-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).
  • 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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