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Summary Geometry Related PDB entries

PK0

Summary

Name:	4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
Formula:	C19 H14 F3 N3 O3
Formal charge:	0
Formula weight:	389.328 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
OpenEye OEToolkits	1.7.6	4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N
InChI	InChI	1.03	InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1
InChIKey	InChI	1.03	IHPVXUVRRPAUIQ-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3
SMILES	CACTVS	3.370	CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O

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