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BioLiP

PDB CCD ID: 7KY
Number of entries in BioLiP: 2
Chemical formula: C20 H18 Br Cl N2 O4
InChI: InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3
InChIKey: FHDUIAYTJZAXNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O
Name:methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
ChEMBL: CHEMBL3805621
ZINC: ZINC000653864117
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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