SEQ2FUN

BioLiP

PDB CCD ID: OD7
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N6 O2
InChI: InChI=1S/C26H28N6O2/c1-34-23-9-10-24-25(16-23)32(30-29-24)18-26(33)31(17-21-4-2-3-13-28-21)22-7-5-19(6-8-22)20-11-14-27-15-12-20/h2-10,13,16,20,27H,11-12,14-15,17-18H2,1H3
InChIKey: NIAFAWJPFVWDCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)n(nn2)CC(=O)N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5
ACDLabs 12.01COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(cc3)C3CCNCC3)c2c1
Name:2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide
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).