SEQ2FUN

BioLiP

PDB CCD ID: 6DT
Number of entries in BioLiP: 2
Chemical formula: C20 H16 N6 O
InChI: InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
InChIKey: YXAQBFXRVSBMEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12
OpenEye OEToolkits 2.0.4Cn1ccc2c1c(ncn2)Oc3ccc(cc3)Nc4[nH]c5ccccc5n4
Name:N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
ChEMBL: CHEMBL1253915
ZINC: ZINC000064437004
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).