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BioLiP

PDB CCD ID: 5UR
Number of entries in BioLiP: 1
Chemical formula: C19 H13 Cl2 F3 N2 O2
InChI: InChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1
InChIKey: SBOYKSSFXZSLMV-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
Name:(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
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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