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BioLiP

PDB CCD ID: A1IIK
Number of entries in BioLiP: 1
Chemical formula: C25 H33 N7 O2
InChI: InChI=1S/C25H33N7O2/c1-18(32-17-24(28-29-32)20-11-23(34-2)15-26-14-20)31-10-8-22(12-25(31)33)30-9-4-7-21(16-30)27-13-19-5-3-6-19/h8,10-12,14-15,17-19,21,27H,3-7,9,13,16H2,1-2H3/t18-,21-/m1/s1
InChIKey: BLQHZTVKQVIIIR-WIYYLYMNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](n1cc(nn1)c2cc(cnc2)OC)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CCC5
CACTVS 3.385COc1cncc(c1)c2cn(nn2)[C@H](C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CCC5
OpenEye OEToolkits 2.0.7CC(n1cc(nn1)c2cc(cnc2)OC)N3C=CC(=CC3=O)N4CCCC(C4)NCC5CCC5
CACTVS 3.385COc1cncc(c1)c2cn(nn2)[CH](C)N3C=CC(=CC3=O)N4CCC[CH](C4)NCC5CCC5
Name:4-[(3~{R})-3-(cyclobutylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
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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