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BioLiP

PDB CCD ID: 9KE
Number of entries in BioLiP: 1
Chemical formula: C17 H21 Cl N4 O
InChI: InChI=1S/C17H21ClN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
InChIKey: UHJVZFXZSLURRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CN2CCN(CC2=O)CCCn3ccnc3)Cl
Name:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
ChEMBL: CHEMBL4218919
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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