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BioLiP

PDB CCD ID: 9MZ
Number of entries in BioLiP: 1
Chemical formula: C19 H15 F3 N4 O3 S
InChI: InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,10,15,27H,9H2,(H,24,28)(H,25,26,29)/b23-10+/t15-/m0/s1
InChIKey: OBVIGUGYWMTZGZ-MQEPLNOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)/C=N/NC2=NC(=O)[C@@H](S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O
CACTVS 3.370Oc1ccccc1C=NNC2=NC(=O)[CH](CC(=O)Nc3cccc(c3)C(F)(F)F)S2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C=NNC2=NC(=O)C(S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O
CACTVS 3.370Oc1ccccc1/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(c3)C(F)(F)F)S2
ACDLabs 12.01O=C1N=C(SC1CC(=O)Nc2cc(ccc2)C(F)(F)F)N/N=C/c3ccccc3O
Name:2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
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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