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BioLiP

PDB CCD ID: 8ZT
Number of entries in BioLiP: 1
Chemical formula: C25 H28 Cl N5 O3 S
InChI: InChI=1S/C25H28ClN5O3S/c1-17-3-2-4-21(26)23(17)29-24(32)22-16-27-25(35-22)28-18-13-19(30-5-9-33-10-6-30)15-20(14-18)31-7-11-34-12-8-31/h2-4,13-16H,5-12H2,1H3,(H,27,28)(H,29,32)
InChIKey: FISCIEKUXURIRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2
Name:~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-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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