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BioLiP

PDB CCD ID: 5BO
Number of entries in BioLiP: 2
Chemical formula: C20 H27 Br N4 O4 S
InChI: InChI=1S/C20H27BrN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
InChIKey: QERPGINNBBVVSA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
OpenEye OEToolkits 1.7.2CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C
ACDLabs 12.01O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
Name:5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
ChEMBL: CHEMBL1915519
ZINC: ZINC000073166500
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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