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BioLiP

PDB CCD ID: 5BA
Number of entries in BioLiP: 1
Chemical formula: C23 H31 Br N4 O3
InChI: InChI=1S/C23H31BrN4O3/c1-5-12-31-19-7-6-16(18(29)14-28-10-8-27(4)9-11-28)13-17(19)22-25-21(15(2)3)20(24)23(30)26-22/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,26,30)
InChIKey: WTKMCYZVMOTXKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)C(C)C)C(=O)CN3CCN(CC3)C
ACDLabs 12.01O=C(c2ccc(OCCC)c(C1=NC(=C(Br)C(=O)N1)C(C)C)c2)CN3CCN(CC3)C
Name:5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one
ChEMBL: CHEMBL2414314
ZINC: ZINC000095921232
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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