SEQ2FUN

BioLiP

PDB CCD ID: KSR
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N4 O
InChI: InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)
InChIKey: MIJMZVTYIXYSDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1
OpenEye OEToolkits 1.7.0Cn1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4
Name:6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
ChEMBL: CHEMBL1233887
ZINC: ZINC000001491344
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).