SEQ2FUN

BioLiP

PDB CCD ID: MW5
Number of entries in BioLiP: 1
Chemical formula: C12 H9 Cl N4 O
InChI: InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)
InChIKey: MQEBPOLOTAZMKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2=C(N=C3NC=NN3C2=O)Cl
CACTVS 3.370ClC1=C(Cc2ccccc2)C(=O)N3N=CNC3=N1
ACDLabs 12.01ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3
Name:6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
ZINC: ZINC000103550359
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).