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BioLiP

PDB CCD ID: HH7
Number of entries in BioLiP: 1
Chemical formula: C12 H13 Cl2 N3 O
InChI: InChI=1S/C12H13Cl2N3O/c13-9-2-3-11(10(14)8-9)18-7-1-4-15-12-16-5-6-17-12/h2-3,5-6,8H,1,4,7H2,(H2,15,16,17)
InChIKey: UQDWUIGCVIDYPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(CCCOc1c(cc(Cl)cc1)Cl)c2nccn2
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)Cl)OCCCNc2[nH]ccn2
CACTVS 3.385Clc1ccc(OCCCNc2[nH]ccn2)c(Cl)c1
Name:N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine
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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