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BioLiP

PDB CCD ID: 1EQ
Number of entries in BioLiP: 4
Chemical formula: C18 H16 Cl N3
InChI: InChI=1S/C18H16ClN3/c19-14-7-5-13(6-8-14)18(9-10-18)17-21-20-16-15(12-3-4-12)2-1-11-22(16)17/h1-2,5-8,11-12H,3-4,9-10H2
InChIKey: DSIKPABWAOKGSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5
OpenEye OEToolkits 1.7.6c1cc(c2nnc(n2c1)C3(CC3)c4ccc(cc4)Cl)C5CC5
CACTVS 3.370Clc1ccc(cc1)C2(CC2)c3nnc4n3cccc4C5CC5
Name:3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
ChEMBL: CHEMBL3318978
ZINC: ZINC000098207961
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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