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BioLiP Library

PDB CCD ID: 74V
Number of entries in BioLiP: 2
Chemical formula: C18 H25 N5 O2
InChI: InChI=1S/C18H25N5O2/c1-3-23(14-6-4-8-19-10-14)18(24)16-12-20-13(2)22-17(16)21-11-15-7-5-9-25-15/h5,7,9,12,14,19H,3-4,6,8,10-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKey: GCBMAJYEAKERQU-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C
CACTVS 3.385CCN([C@H]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
CACTVS 3.385CCN([CH]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
ACDLabs 12.01N(CC)(C(c1cnc(nc1NCc2ccco2)C)=O)C3CNCCC3
OpenEye OEToolkits 2.0.5CCN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C
Name:N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
ZINC: ZINC000584905006
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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