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BioLiP

PDB CCD ID: 24Y
Number of entries in BioLiP: 1
Chemical formula: C19 H14 Cl N5 O
InChI: InChI=1S/C19H14ClN5O/c1-12-6-5-9-21-17(12)25-18(14-10-15(20)19(26)22-11-14)23-16(24-25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,26)
InChIKey: NVMAHFDIMUFGEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC(=O)C(=C4)Cl
ACDLabs 12.01ClC4=CC(c2nc(nn2c1ncccc1C)c3ccccc3)=CNC4=O
Name:3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one
ChEMBL: CHEMBL2436013
ZINC: ZINC000067643751
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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