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BioLiP

PDB CCD ID: 5TV
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl2 F N2 O2
InChI: InChI=1S/C18H13Cl2FN2O2/c19-14-7-13(8-15(20)9-14)18(24)25-17(10-23-6-5-22-11-23)12-1-3-16(21)4-2-12/h1-9,11,17H,10H2/t17-/m1/s1
InChIKey: QANGFQMHUQHXKD-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H](Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F
CACTVS 3.385Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3
CACTVS 3.385Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(ccc1C(Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1
Name:(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
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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