SEQ2FUN

BioLiP

PDB CCD ID: A1ADX
Number of entries in BioLiP: 8
Chemical formula: C20 H21 N5
InChI: InChI=1S/C20H21N5/c1-2-4-18-16(3-1)17(12-22-18)15-5-6-19-20(11-15)25(24-23-19)13-14-7-9-21-10-8-14/h1-6,11-12,14,21-22H,7-10,13H2
InChIKey: PNWXIFPGKLWYOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(cc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
CACTVS 3.385C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CC5CCNCC5
Name:(6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
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).