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BioLiP

PDB CCD ID: KBT
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N3 O3
InChI: InChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26)
InChIKey: PPJRWFFVCKGABJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
OpenEye OEToolkits 1.7.0CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C
Name:3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
ChEMBL: CHEMBL1081840
ZINC: ZINC000049036309
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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