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BioLiP

PDB CCD ID: K7O
Number of entries in BioLiP: 4
Chemical formula: C18 H17 Cl2 N5
InChI: InChI=1S/C18H17Cl2N5/c1-9-4-5-14-17(10(9)2)22-15(21-14)6-7-16-23-18-13(20)8-12(19)11(3)25(18)24-16/h4-5,8H,6-7H2,1-3H3,(H,21,22)
InChIKey: BUQSBPCTFGCKNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ccc2nc([NH]c2c1C)CCc1nc2c(Cl)cc(Cl)c(C)n2n1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(cc(c(n4n3)C)Cl)Cl
CACTVS 3.385Cc1ccc2nc(CCc3nn4c(C)c(Cl)cc(Cl)c4n3)[nH]c2c1C
Name:(4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
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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