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BioLiP

PDB CCD ID: 1EN
Number of entries in BioLiP: 4
Chemical formula: C21 H15 Cl F N3 O
InChI: InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2
InChIKey: OUNKWLWWQCCPIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C4(CC4)c5ccc(cc5)Cl)F
ACDLabs 12.01Clc1ccc(cc1)C5(c4nnc3c(Oc2ccccc2F)cccn34)CC5
Name:3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
ChEMBL: CHEMBL3318965
ZINC: ZINC000098207959
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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