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BioLiP

PDB CCD ID: A1III
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N8 O
InChI: InChI=1S/C25H34N8O/c1-18(33-17-24(28-29-33)20-11-23(30(2)3)15-26-14-20)32-10-8-22(12-25(32)34)31-9-4-5-21(16-31)27-13-19-6-7-19/h8,10-12,14-15,17-19,21,27H,4-7,9,13,16H2,1-3H3/t18-,21-/m1/s1
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](n1cc(nn1)c2cncc(c2)N(C)C)N3C=CC(=CC3=O)N4CCC[CH](C4)NCC5CC5
OpenEye OEToolkits 2.0.7CC(n1cc(nn1)c2cc(cnc2)N(C)C)N3C=CC(=CC3=O)N4CCCC(C4)NCC5CC5
CACTVS 3.385C[C@@H](n1cc(nn1)c2cncc(c2)N(C)C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CC5
OpenEye OEToolkits 2.0.7C[C@@H](n1cc(nn1)c2cc(cnc2)N(C)C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CC5
Name:4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-[5-(dimethylamino)pyridin-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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