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BioLiP

PDB CCD ID: 2B2
Number of entries in BioLiP: 1
Chemical formula: C14 H13 F3 N2 O S
InChI: InChI=1S/C14H13F3N2OS/c1-9-19-12(8-21-9)10-2-4-11(5-3-10)13(20)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)
InChIKey: SVHPYKNJXNVSQN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
OpenEye OEToolkits 1.7.6Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
ACDLabs 12.01FC(F)(F)CCNC(=O)c2ccc(c1nc(sc1)C)cc2
Name:4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
ChEMBL: CHEMBL3286507
ZINC: ZINC000098208121
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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