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BioLiP

PDB CCD ID: SKK
Number of entries in BioLiP: 2
Chemical formula: C19 H25 N7 O2
InChI: InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2nc1)C)CCC3
CACTVS 3.385
OpenEye OEToolkits 1.7.6		Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N
OpenEye OEToolkits 1.7.6Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N
CACTVS 3.385Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[CH]3C#N
Name:N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide;
Anagliptin
ChEMBL: CHEMBL1929396
DrugBank: DB12417
ZINC: ZINC000070647144
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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