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Summary Geometry Related PDB entries

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Summary

Name:	(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide
Formula:	C22 H24 N6 O S
Formal charge:	0
Formula weight:	420.531 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]sulfanyl}-2-phenylacetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]sulfanyl-2-phenyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(c1ccccc1)Sc3c(c(CC)c(c(N2CCC(CC2)N)n3)C#N)C#N)(N)=O
InChI	InChI	1.03	InChI=1S/C22H24N6OS/c1-2-16-17(12-23)21(28-10-8-15(25)9-11-28)27-22(18(16)13-24)30-19(20(26)29)14-6-4-3-5-7-14/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,29)/t19-/m1/s1
InChIKey	InChI	1.03	KNKHRZYILDZLRE-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILES	CACTVS	3.385	CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)S[C@H](c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N

221051

PDB entries from 2024-06-12

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