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Summary Geometry Related PDB entries

K8I

Summary

Name:	(2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C21 H21 F3 N4 O2
Formal charge:	0
Formula weight:	418.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1
InChIKey	InChI	1.06	YHMDHAMZFMNMTF-MSOLQXFVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(=O)[C@@H]1[C@H](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
SMILES	CACTVS	3.385	CN(C(=O)[CH]1[CH](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)N(C)C(=O)[C@@H]2[C@@H](CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)N(C)C(=O)C2C(CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O

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PDB entries from 2024-07-10

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