SEQ2FUN

BioLiP

PDB CCD ID: GVC
Number of entries in BioLiP: 2
Chemical formula: C10 H7 Cl2 N3 O2
InChI: InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
InChIKey: CZTNDZALWLHXBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1nc(nn1c2cc(Cl)cc(Cl)c2)C(O)=O
OpenEye OEToolkits 1.5.0Cc1nc(nn1c2cc(cc(c2)Cl)Cl)C(=O)O
ACDLabs 10.04Clc2cc(Cl)cc(n1nc(nc1C)C(=O)O)c2
Name:1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
DrugBank: DB07852
ZINC: ZINC000000168598
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).