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BioLiP

PDB CCD ID: 5M9
Number of entries in BioLiP: 4
Chemical formula: C17 H22 Cl N7
InChI: InChI=1S/C17H22ClN7/c1-11-10-13(18)12(2)25-16(11)19-14(21-25)6-7-15-20-17(22-23(15)3)24-8-4-5-9-24/h10H,4-9H2,1-3H3
InChIKey: NCSCZUVPQAFJGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.4Cc1cc(c(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)Cl
Name:6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
ChEMBL: CHEMBL3964469
ZINC: ZINC000142930466
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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