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BioLiP

PDB CCD ID: 90Z
Number of entries in BioLiP: 1
Chemical formula: C27 H32 Cl N5 O3 S
InChI: InChI=1S/C27H32ClN5O3S/c1-16-8-6-11-20(28)22(16)32-24(35)21-15-29-25(37-21)31-18-10-7-9-17(12-18)23(34)30-19-13-26(2,3)33(36)27(4,5)14-19/h6-12,15,19,36H,13-14H2,1-5H3,(H,29,31)(H,30,34)(H,32,35)
InChIKey: NBHNLUWASSBGER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CC(N(C(C4)(C)C)O)(C)C)Cl
Name:~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]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)(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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