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BioLiP Library

PDB CCD ID: WXB
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N4 O3
InChI: InChI=1S/C14H16N4O3/c19-12-10-7-9(8-15-11(10)16-14(21)17-12)13(20)18-5-3-1-2-4-6-18/h7-8H,1-6H2,(H2,15,16,17,19,21)
InChIKey: CEJLELZDXLZHDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NC(=O)c2cc(cnc2N1)C(=O)N3CCCCCC3
ACDLabs 12.01O=C(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1
OpenEye OEToolkits 2.0.7c1c(cnc2c1C(=O)NC(=O)N2)C(=O)N3CCCCCC3
Name:6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
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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