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BioLiP Library

PDB CCD ID: PB3
Number of entries in BioLiP: 2
Chemical formula: C22 H22 N4 O2
InChI: InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
InChIKey: GTBUZLPQANSGGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c2ncnc(C(=O)NCc1cccc(c1)C)c2)NCc3cccc(c3)C
CACTVS 3.341Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C
Name:N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE;
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)
ChEMBL: CHEMBL511942
DrugBank: DB04759
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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