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BioLiP

PDB CCD ID: K0C
Number of entries in BioLiP: 4
Chemical formula: C19 H18 N4 O S
InChI: InChI=1S/C19H18N4OS/c1-11-9-21-16(12(2)18(11)24-3)10-25-19-22-15-7-6-14-13(17(15)23-19)5-4-8-20-14/h4-9H,10H2,1-3H3,(H,22,23)
InChIKey: ZCTVXZKHWUMYFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(C)cnc(CSc2[nH]c3c(ccc4ncccc34)n2)c1C
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC)C)CSc2[nH]c3c4cccnc4ccc3n2
ACDLabs 12.01Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncccc3c2[NH]1
Name:2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-f]quinoline
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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