SEQ2FUN

BioLiP

PDB CCD ID: EJU
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N5 O
InChI: InChI=1S/C23H25N5O/c1-27(2)15-17-8-10-18(11-9-17)20-12-13-22(28-16-25-26-23(20)28)24-14-19-6-4-5-7-21(19)29-3/h4-13,16,24H,14-15H2,1-3H3
InChIKey: QKLHJAGJPBYRBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(cc1)c2ccc(n3c2nnc3)NCc4ccccc4OC
CACTVS 3.385COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24
Name:8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
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).