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BioLiP

PDB CCD ID: TB7
Number of entries in BioLiP: 3
Chemical formula: C15 H19 N5 O3
InChI: InChI=1S/C15H19N5O3/c1-15(2,3)23-14(22)20-7-9(8-20)17-13-18-11-10(12(21)19-13)5-4-6-16-11/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18,19,21)
InChIKey: CKUDSTVQYFRZJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=O)N2
CACTVS 3.385CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2
ACDLabs 12.01O=C2c3cccnc3N=C(NC1CN(C(=O)OC(C)(C)C)C1)N2
Name:TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDINE-1-CARBOXYLATE
ZINC: ZINC000095920985
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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