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Summary Geometry Related PDB entries

2HY

Summary

Name:	2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Formula:	C22 H18 F3 N3 O4
Formal charge:	0
Formula weight:	445.391 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
OpenEye OEToolkits	1.7.0	2-hydroxyethyl (6R)-6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)N2C(=C(C(=O)OCCO)C(NC2=O)c3ccc(C#N)cc3)C
SMILES_CANONICAL	CACTVS	3.370	CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO
SMILES	CACTVS	3.370	CC1=C([CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO
SMILES	OpenEye OEToolkits	1.7.0	CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO
InChI	InChI	1.03	InChI=1S/C22H18F3N3O4/c1-13-18(20(30)32-10-9-29)19(15-7-5-14(12-26)6-8-15)27-21(31)28(13)17-4-2-3-16(11-17)22(23,24)25/h2-8,11,19,29H,9-10H2,1H3,(H,27,31)/t19-/m1/s1
InChIKey	InChI	1.03	XERLAFZWYABQAT-LJQANCHMSA-N

223532

건을2024-08-07부터공개중

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