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BioLiP

PDB CCD ID: 0CV
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N5 O
InChI: InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
InChIKey: LRBQTFPUUPFJQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
ACDLabs 12.01n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC
Name:6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
ChEMBL: CHEMBL1939782
ZINC: ZINC000073164532
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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