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BioLiP

PDB CCD ID: ECN
Number of entries in BioLiP: 26
Chemical formula: C18 H15 Cl3 N2 O
InChI: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
InChIKey: LEZWWPYKPKIXLL-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
ACDLabs 12.01Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn3ccnc3
OpenEye OEToolkits 1.7.6c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
CACTVS 3.370Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
Name:1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE;
S-Econazole
DrugBank: DB07705
ZINC: ZINC000000596881
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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