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BioLiP

PDB CCD ID: HB2
Number of entries in BioLiP: 4
Chemical formula: C18 H24 N4 O
InChI: InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)
InChIKey: GITVQUOQRHRGQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
ACDLabs 12.01n3c1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N
OpenEye OEToolkits 1.7.6CCCCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N
Name:1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
ChEMBL: CHEMBL1082983
ZINC: ZINC000049037645
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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