BioLiP

PDB

BioLiP

PDB CCD ID:

SKK

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	N#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 1.7.6	Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N
CACTVS 3.385	Cc1cc2ncc(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, Lydia 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).