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Summary Geometry Related PDB entries

I45

Summary

Name:	3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide
Formula:	C22 H19 Br F2 N2 O3
Formal charge:	0
Formula weight:	477.299 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide
OpenEye OEToolkits	1.5.0	3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-pyridin-1-yl]-N,4-dimethyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(c(F)c1)COC=3C=C(N(c2c(ccc(C(=O)NC)c2)C)C(=O)C=3Br)C
SMILES_CANONICAL	CACTVS	3.341	CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
SMILES	CACTVS	3.341	CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC
InChI	InChI	1.03	InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
InChIKey	InChI	1.03	KCAJXIDMCNPGHZ-UHFFFAOYSA-N

226262

건을2024-10-16부터공개중

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