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BioLiP

PDB CCD ID: HJG
Number of entries in BioLiP: 10
Chemical formula: C18 H18 Cl N3 O
InChI: InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
InChIKey: PTIFVLOBVCIMKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
ACDLabs 12.01c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
OpenEye OEToolkits 2.0.6CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc4)Cl)O
Name:2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
ChEMBL: CHEMBL4301600
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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