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BioLiP

PDB CCD ID: HRW
Number of entries in BioLiP: 1
Chemical formula: C19 H17 F3 N4 O S2
InChI: InChI=1S/C19H17F3N4OS2/c1-11-6-12(2)25-18(24-11)28-10-16(27)26-17-23-9-15(29-17)8-13-4-3-5-14(7-13)19(20,21)22/h3-7,9H,8,10H2,1-2H3,(H,23,26,27)
InChIKey: WWJGDLQISVVNRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCC(=O)N=C2NC=C(S2)Cc3cccc(c3)C(F)(F)F)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCC(=O)/N=C\2/NC=C(S2)Cc3cccc(c3)C(F)(F)F)C
ACDLabs 12.01O=C(\N=C1/SC(=CN1)Cc2cccc(c2)C(F)(F)F)CSc3nc(cc(n3)C)C
CACTVS 3.385Cc1cc(C)nc(SCC(=O)N=C2NC=C(Cc3cccc(c3)C(F)(F)F)S2)n1
Name:2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide
ZINC: ZINC000001122391
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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