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Summary Geometry Related PDB entries

97A

Summary

Name:	4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
Formula:	C14 H13 F3 N2 O2
Formal charge:	0
Formula weight:	298.26 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
OpenEye OEToolkits	2.0.6	4-[(2~{S},3~{S})-2-ethyl-3-oxidanyl-5-oxidanylidene-pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)O
InChI	InChI	1.03	InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
InChIKey	InChI	1.03	LJQBTMVNFWIQQC-RYUDHWBXSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F
SMILES	CACTVS	3.385	CC[CH]1[CH](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC[C@H]1[C@H](CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O
SMILES	OpenEye OEToolkits	2.0.6	CCC1C(CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O

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