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BioLiP

PDB CCD ID: D44
Number of entries in BioLiP: 4
Chemical formula: C16 H16 N4 O S
InChI: InChI=1S/C16H16N4OS/c1-2-11-6-3-4-7-12(11)18-14(21)10-22-16-19-13-8-5-9-17-15(13)20-16/h3-9H,2,10H2,1H3,(H,18,21)(H,17,19,20)
InChIKey: LGTSSAOGGPBTGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1CC)CSc3nc2cccnc2n3
CACTVS 3.370CCc1ccccc1NC(=O)CSc2[nH]c3ncccc3n2
OpenEye OEToolkits 1.7.6CCc1ccccc1NC(=O)CSc2[nH]c3c(n2)cccn3
Name:N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
ChEMBL: CHEMBL4800372
ZINC: ZINC000004643724
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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