SEQ2FUN

BioLiP

PDB CCD ID: GKW
Number of entries in BioLiP: 8
Chemical formula: C17 H16 N2 O3
InChI: InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)Cn2ccc3c2cc(cc3)C(=O)NO
CACTVS 3.385COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Name:1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide
ChEMBL: CHEMBL2170177
ZINC: ZINC000043178454
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).