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BioLiP

PDB CCD ID: 1H4
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N6 O2
InChI: InChI=1S/C25H32N6O2/c32-22-9-3-14-31(22)20-8-2-7-19(15-20)29-25-28-16-21(17-10-11-17)23(30-25)26-12-4-13-27-24(33)18-5-1-6-18/h2,7-8,15-18H,1,3-6,9-14H2,(H,27,33)(H2,26,28,29,30)
InChIKey: SLUGBVRQTHMCKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)c2
ACDLabs 12.01O=C(NCCCNc1nc(ncc1C2CC2)Nc3cccc(c3)N4C(=O)CCC4)C5CCC5
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N2CCCC2=O)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5
Name:N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
ZINC: ZINC000095920718
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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