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BioLiP

PDB CCD ID: 90N
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N8 O2 S
InChI: InChI=1S/C22H19ClN8O2S/c1-11-5-3-8-15(23)17(11)29-19(33)16-10-25-22(34-16)28-14-7-4-6-13(9-14)18(32)30-21-27-12(2)26-20(24)31-21/h3-10H,1-2H3,(H,25,28)(H,29,33)(H3,24,26,27,30,31,32)
InChIKey: BVMIJKUOTIIKFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl
Name:2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
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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