SEQ2FUN

BioLiP

PDB CCD ID: MXI
Number of entries in BioLiP: 6
Chemical formula: C23 H24 N4 O
InChI: InChI=1S/C23H24N4O/c1-23(2,3)22-26-20(21(27-22)17-9-10-25-19(24)13-17)16-6-5-15-12-18(28-4)8-7-14(15)11-16/h5-13H,1-4H3,(H2,24,25)(H,26,27)
InChIKey: KTHRIEHJGYTJED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1[nH]c(c(n1)c2ccc3cc(ccc3c2)OC)c4ccnc(c4)N
Name:4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL)PYRIDIN-2-AMINE
ChEMBL: CHEMBL2030513
ZINC: ZINC000084757694
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).