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BioLiP

PDB CCD ID: TN5
Number of entries in BioLiP: 2
Chemical formula: C12 H9 Cl2 N O2
InChI: InChI=1S/C12H9Cl2NO2/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,16H,15H2
InChIKey: MCYCMAVHVQGDNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1N)Cl)Oc2ccc(cc2O)Cl
ACDLabs 10.04Clc2cc(ccc2Oc1ccc(Cl)cc1O)N
Name:2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL
ChEMBL: CHEMBL383166
ZINC: ZINC000028531000
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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