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BioLiP

PDB CCD ID: EQD
Number of entries in BioLiP: 2
Chemical formula: C18 H16 Cl2 N2 O2
InChI: InChI=1S/C18H16Cl2N2O2/c19-17-13(18(20)15(24)10-14(17)23)6-7-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-5,8-10,23-24H,6-7,11H2
InChIKey: VJODJXMSNZNVSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl
CACTVS 3.385Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl
ACDLabs 12.01c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc3O)O
Name:5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol
ChEMBL: CHEMBL4075556
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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