SEQ2FUN

BioLiP

PDB CCD ID: Y6J
Number of entries in BioLiP: 3
Chemical formula: C23 H21 N5 O2 S
InChI: InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
InChIKey: OCKMJWOFMCSMEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)C5CC5
CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4
Name:~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
ChEMBL: CHEMBL2442081
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).