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BioLiP

PDB CCD ID: 0MZ
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
CACTVS 3.370OC1=NC(S[CH]1CC(=O)Nc2cccc(c2)C(F)(F)F)=NN=Cc3ccccc3O
ACDLabs 12.01O=C(Nc1cc(ccc1)C(F)(F)F)CC2SC(/N=C2O)=N\N=C\c3ccccc3O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)/C=N/N=C\2/N=C([C@@H](S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C=NN=C2N=C(C(S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O
CACTVS 3.370OC1=N\C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N=C\c3ccccc3O
Name:2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-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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