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Summary Geometry Related PDB entries

C79

Summary

Name:	(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide
Formula:	C23 H23 F3 N6 O S
Formal charge:	0
Formula weight:	488.529 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-[4-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)C(Sc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)C(N)=O
InChI	InChI	1.03	InChI=1S/C23H23F3N6OS/c1-2-16-17(11-27)21(32-9-7-15(29)8-10-32)31-22(18(16)12-28)34-19(20(30)33)13-3-5-14(6-4-13)23(24,25)26/h3-6,15,19H,2,7-10,29H2,1H3,(H2,30,33)/t19-/m1/s1
InChIKey	InChI	1.03	HCPBFQRBYJPHKZ-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N
SMILES	CACTVS	3.385	CCc1c(C#N)c(S[CH](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)S[C@H](c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)SC(c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N

222415

数据于2024-07-10公开中

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