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BioLiP

PDB CCD ID: LOI
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N6 O S2
InChI: InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)
InChIKey: XRJAKERBMMBUGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1csc(n1)NC(=O)c2cc(ccc2NC)Sc3nncn3C
CACTVS 3.341CNc1ccc(Sc2nncn2C)cc1C(=O)Nc3scc(C)n3
ACDLabs 10.04O=C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3NC
Name:2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
ChEMBL: CHEMBL490961
DrugBank: DB08118
ZINC: ZINC000039277809
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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