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BioLiP Library

PDB CCD ID: 5YN
Number of entries in BioLiP: 1
Chemical formula: C15 H13 Cl3 N4 O3
InChI: InChI=1S/C15H13Cl3N4O3/c16-9-5-8(6-10(17)13(9)18)21-1-3-22(4-2-21)14(24)11-7-12(23)20-15(25)19-11/h5-7H,1-4H2,(H2,19,20,23,25)
InChIKey: BYGXXTSBJDGVES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
CACTVS 3.385Clc1cc(cc(Cl)c1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
Name:6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL5081249
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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