SEQ2FUN

BioLiP

PDB CCD ID: IEO
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N4 O2
InChI: InChI=1S/C15H16N4O2/c16-7-9-8-19-14-11(15(17)20)1-2-12(13(9)14)21-10-3-5-18-6-4-10/h1-2,8,10,18-19H,3-6H2,(H2,17,20)
InChIKey: LJQBAOLMNHGSQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3
ACDLabs 12.01O=C(N)c2ccc(OC1CCNCC1)c3c2ncc3C#N
CACTVS 3.385NC(=O)c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N
Name:3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide
ChEMBL: CHEMBL3330171
ZINC: ZINC000095920689
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).