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BioLiP

PDB CCD ID: Y0U
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N2 O S
InChI: InChI=1S/C18H22N2OS/c1-18(2,3)14-8-6-13(7-9-14)12-15-16(21)19-17(22-15)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey: IVDFKPMUDCRTNH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCC3
CACTVS 3.385CC(C)(C)c1ccc(cc1)C=C2SC(=NC2=O)N3CCCC3
CACTVS 3.385CC(C)(C)c1ccc(cc1)/C=C/2SC(=NC/2=O)N3CCCC3
ACDLabs 12.01CC(C)(C)c1ccc(cc1)/C=C1\SC(=NC1=O)N1CCCC1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)/C=C\2/C(=O)N=C(S2)N3CCCC3
Name:(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
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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