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BioLiP

PDB CCD ID: 91E
Number of entries in BioLiP: 1
Chemical formula: C23 H26 Cl N5 O2 S
InChI: InChI=1S/C23H26ClN5O2S/c1-14-6-4-9-17(24)19(14)29-21(31)18-11-26-22(32-18)28-16-8-5-7-15(10-16)20(30)27-13-23(2,3)12-25/h4-11H,12-13,25H2,1-3H3,(H,26,28)(H,27,30)(H,29,31)
InChIKey: DVESFPFOHKUMHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NCC(C)(C)CN)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NCC(C)(C)CN)nc2
Name:2-[[3-[(3-azanyl-2,2-dimethyl-propyl)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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