SEQ2FUN

BioLiP

PDB CCD ID: 9K3
Number of entries in BioLiP: 4
Chemical formula: C17 H23 N5 O
InChI: InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)
InChIKey: FHJATBIERQTCTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N
CACTVS 3.385CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
ACDLabs 12.01n1c(N)c3c(c2c1cccc2)n(CC(O)(C)C)c(CNCC)n3
Name:1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
ChEMBL: CHEMBL1085742
ZINC: ZINC000040897136
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).