SEQ2FUN

BioLiP

PDB CCD ID: A1AI5
Number of entries in BioLiP: 1
Chemical formula: C9 H7 Cl N4 O
InChI: InChI=1S/C9H7ClN4O/c10-7-3-1-2-6(4-7)8(15)5-9-11-13-14-12-9/h1-4H,5H2,(H,11,12,13,14)
InChIKey: ABPAVOQJRPASKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)C(=O)Cc2n[nH]nn2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(=O)Cc2n[nH]nn2
ACDLabs 12.01O=C(Cc1n[NH]nn1)c1cccc(Cl)c1
Name:1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-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).