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Summary Geometry Related PDB entries

CDB

Summary

Name:	2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE
Formula:	C21 H23 F3 N6 O2
Formal charge:	2
Formula weight:	448.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium
OpenEye OEToolkits	1.5.0	2-[3-[(2,2-difluoro-2-pyridin-1-ium-2-yl-ethyl)amino]-6-methyl-2-oxo-pyrazin-4-ium-1-yl]-N-[(3-fluoro-4-methyl-pyridin-2-yl)methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1nccc(c1F)C)CN2C(=C[NH+]=C(C2=O)NCC(F)(F)c3[nH+]cccc3)C
SMILES_CANONICAL	CACTVS	3.341	CC1=C[NH+]=C(NCC(F)(F)c2cccc[nH+]2)C(=O)N1CC(=O)NCc3nccc(C)c3F
SMILES	CACTVS	3.341	CC1=C[NH+]=C(NCC(F)(F)c2cccc[nH+]2)C(=O)N1CC(=O)NCc3nccc(C)c3F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccnc(c1F)CNC(=O)CN2C(=C[NH+]=C(C2=O)NCC(c3cccc[nH+]3)(F)F)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccnc(c1F)CNC(=O)CN2C(=C[NH+]=C(C2=O)NCC(c3cccc[nH+]3)(F)F)C
InChI	InChI	1.03	InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2
InChIKey	InChI	1.03	WOYBPRBUPLYTPY-UHFFFAOYSA-P

218853

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