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BioLiP

PDB CCD ID: 4A9
Number of entries in BioLiP: 2
Chemical formula: C29 H29 F3 N8 O3 S
InChI: InChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38)
InChIKey: GWJVXYZDNRXACJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc(Nc2sc(cn2)C(=O)Nc3cccc(NC(=O)c4cccc(c4)C(F)(F)F)c3)cc(n1)N5CCN(CCO)CC5
OpenEye OEToolkits 1.9.2Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)NC(=O)c3sc(nc3)Nc5nc(nc(N4CCN(CCO)CC4)c5)C
Name:2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
ZINC: ZINC000584904642
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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