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BioLiP

PDB CCD ID: YVF
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F3 N3 O3 S
InChI: InChI=1S/C20H18F3N3O3S/c1-12-10-15(25-26(12)14-7-4-6-13(11-14)20(21,22)23)17(27)24-19(2,18(28)29-3)16-8-5-9-30-16/h4-11H,1-3H3,(H,24,27)/t19-/m0/s1
InChIKey: XCJKFSDARVULKK-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)NC(C)(c3cccs3)C(=O)OC
CACTVS 3.385COC(=O)[C@@](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
OpenEye OEToolkits 2.0.7Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)(c3cccs3)C(=O)OC
CACTVS 3.385COC(=O)[C](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
ACDLabs 12.01O=C(NC(C)(c1cccs1)C(=O)OC)c1cc(C)n(n1)c1cc(ccc1)C(F)(F)F
Name:methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
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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