Chemical Components in the PDB

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T22 : Summary

Code

T22

One-letter code

X

Molecule name

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

Synonyms

Alogliptin

Systematic names

ProgramVersionName
ACDLabs 10.04 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
OpenEye OEToolkits 1.5.0 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile

Formula

C18 H21 N5 O2

Formal charge

0

Molecular weight

339.392 Da

SMILES

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

IUPAC 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

IUPAC InChI key

ZSBOMTDTBDDKMP-OAHLLOKOSA-N
T22

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-03

Last modified at

2016-03-28

Status

Released

Obsoleted

Not Assigned