English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

I39

Summary

Name:	[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
Formula:	C19 H14 F2 N2 O2
Formal charge:	0
Formula weight:	340.323 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
OpenEye OEToolkits	1.5.0	[3-amino-2-(2-methylphenyl)-1-oxido-pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(c(F)c1)C(=O)c3cc[n+]([O-])c(c2c(cccc2)C)c3N
SMILES_CANONICAL	CACTVS	3.341	Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F
SMILES	CACTVS	3.341	Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc3F)F)N
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc3F)F)N
InChI	InChI	1.03	InChI=1S/C19H14F2N2O2/c1-11-4-2-3-5-13(11)18-17(22)15(8-9-23(18)25)19(24)14-7-6-12(20)10-16(14)21/h2-10H,22H2,1H3
InChIKey	InChI	1.03	LTGBWAXSDFOJNJ-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

PDB statistics

PDBj update info

Contact PDBj

numon