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BioLiP

PDB CCD ID: JUX
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N4 O S2
InChI: InChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
ACDLabs 12.01O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1nc(C)cs1
Name:N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
ChEMBL: CHEMBL2048855
ZINC: ZINC000084669832
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)(download the PDF file).
  • 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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