SEQ2FUN

BioLiP

PDB CCD ID: 0UW
Number of entries in BioLiP: 1
Chemical formula: C8 H7 N3 O
InChI: InChI=1S/C8H7N3O/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKey: FFSXNTGAFSVILG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=O)N2
ACDLabs 12.01O=C1NC(=NN1)c1ccccc1
CACTVS 3.385O=C1NN=C(N1)c2ccccc2
Name:5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL: CHEMBL93815
ZINC: ZINC000018182337
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).