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BioLiP

PDB CCD ID: M7N
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N6 O
InChI: InChI=1S/C21H30N6O/c1-3-25(4-2)17-19-8-6-18(7-9-19)16-24-21(28)27-14-12-26(13-15-27)20-22-10-5-11-23-20/h5-11H,3-4,12-17H2,1-2H3,(H,24,28)
InChIKey: BZUHDDVBSAICQG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncccn3
CACTVS 3.385CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1
Name:~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
ChEMBL: CHEMBL4524997
ZINC: ZINC000009874905
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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