SEQ2FUN

BioLiP

PDB CCD ID: A1EM2
Number of entries in BioLiP: 4
Chemical formula: C21 H20 Cl N5 O
InChI: InChI=1S/C21H20ClN5O/c1-14(2)28-19-10-17(22)9-8-16(19)12-23-20-11-18(15-6-4-3-5-7-15)26-21-24-13-25-27(20)21/h3-11,13-14,23H,12H2,1-2H3
InChIKey: WBYNZQXAAWPAGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cc(Cl)ccc1CNc2cc(nc3ncnn23)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(ccc1CNc2cc(nc3n2ncn3)c4ccccc4)Cl
Name:N-[(4-chloranyl-2-propan-2-yloxy-phenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;
AF64394
ChEMBL: CHEMBL5415991
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).