SEQ2FUN

BioLiP

PDB CCD ID: YEU
Number of entries in BioLiP: 2
Chemical formula: C13 H16 Cl N3 O
InChI: InChI=1S/C13H16ClN3O/c1-7(2)9-6-11(14)8(3)5-10(9)12-15-16-13(18)17(12)4/h5-7H,1-4H3,(H,16,18)
InChIKey: RMGMYJHKDQFKGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)C(C)C)C2=NNC(=O)N2C
ACDLabs 12.01CC(C)c1cc(Cl)c(C)cc1C1=NNC(=O)N1C
CACTVS 3.385CC(C)c1cc(Cl)c(C)cc1C2=NNC(=O)N2C
Name:(5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).