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BioLiP

PDB CCD ID: B0C
Number of entries in BioLiP: 1
Chemical formula: C24 H35 N5 O3
InChI: InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)
InChIKey: PIOIVHHIGWTEJQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC
OpenEye OEToolkits 2.0.6CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C
ACDLabs 12.01N1(CCN(C)CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)=O)OCCC)=O
Name:N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
ChEMBL: CHEMBL4462192
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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