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Summary Geometry Related PDB entries

T22

Summary

Name:	2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
Synonyms:	Alogliptin
Formula:	C18 H21 N5 O2
Formal charge:	0
Formula weight:	339.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C
SMILES_CANONICAL	CACTVS	3.341	CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O
SMILES	CACTVS	3.341	CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccccc3C#N)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N
SMILES	OpenEye OEToolkits	1.5.0	CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCCC(C3)N
InChI	InChI	1.03	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	InChI	1.03	ZSBOMTDTBDDKMP-OAHLLOKOSA-N

223790

數據於2024-08-14公開中

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