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Summary Geometry Related PDB entries

96I

Summary

Name:	(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
Formula:	C22 H25 N7 O
Formal charge:	0
Formula weight:	403.48 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]amino]-2-phenyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)C(Nc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C22H25N7O/c1-2-16-17(12-23)21(27-19(20(26)30)14-6-4-3-5-7-14)28-22(18(16)13-24)29-10-8-15(25)9-11-29/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,30)(H,27,28)/t19-/m1/s1
InChIKey	InChI	1.03	KTLVWLAGCPGLOU-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c(C#N)c(N[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILES	CACTVS	3.385	CCc1c(C#N)c(N[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)N2CCC(CC2)N)N[C@H](c3ccccc3)C(=O)N)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)N2CCC(CC2)N)NC(c3ccccc3)C(=O)N)C#N

221051

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