BioLiP

PDB

BioLiP

PDB CCD ID:

T22

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O2

InChI:

InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

InChIKey:

ZSBOMTDTBDDKMP-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C
CACTVS 3.341	CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccccc3C#N)C1=O
OpenEye OEToolkits 1.5.0	CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCCC(C3)N
CACTVS 3.341	CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O
OpenEye OEToolkits 1.5.0	CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N

Name:

2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile;
Alogliptin

ChEMBL:

CHEMBL376359

DrugBank:

DB06203

ZINC:

ZINC000014961096

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).