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Summary Geometry Related PDB entries

CDD

Summary

Name:	2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE
Formula:	C20 H17 Cl F3 N5 O3
Formal charge:	0
Formula weight:	467.829 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide
OpenEye OEToolkits	1.5.0	2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-N-[(2-fluorophenyl)methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccccc1CNC(=O)CN3C(Cl)=CN=C(NCC(F)(F)c2[n+]([O-])cccc2)C3=O
SMILES_CANONICAL	CACTVS	3.341	[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O
SMILES	CACTVS	3.341	[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F
InChI	InChI	1.03	InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
InChIKey	InChI	1.03	ZIGSBBKEPNQXRG-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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