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BioLiP

PDB CCD ID: W8M
Number of entries in BioLiP: 2
Chemical formula: C27 H22 Cl2 N2 O3
InChI: InChI=1S/C27H22Cl2N2O3/c1-3-9-17-10-8-13-20(26(17)34-23(32)16-33-2)27-30-24(18-11-4-6-14-21(18)28)25(31-27)19-12-5-7-15-22(19)29/h3-8,10-15H,1,9,16H2,2H3,(H,30,31)
InChIKey: XJUOIVVGPFMWJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(c1c(cccc1)Cl)c(c2c(cccc2)Cl)nc(c3cccc(c3OC(COC)=O)C\C=C)n4
CACTVS 3.385COCC(=O)Oc1c(CC=C)cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl
OpenEye OEToolkits 2.0.7COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc3Cl)c4ccccc4Cl)CC=C
Name:2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate
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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