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Summary Geometry Related PDB entries

353

Summary

Name:	N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
Formula:	C25 H19 Cl F2 N4 O4
Formal charge:	0
Formula weight:	512.893 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits	1.5.0	N-[4-(2-amino-3-chloro-pyridin-4-yl)oxy-3-fluoro-phenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4c(nccc4Oc1ccc(cc1F)NC(=O)C3=C(OCC)C=CN(c2ccc(F)cc2)C3=O)N
SMILES_CANONICAL	CACTVS	3.341	CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4
SMILES	CACTVS	3.341	CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOC1=C(C(=O)N(C=C1)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N
SMILES	OpenEye OEToolkits	1.5.0	CCOC1=C(C(=O)N(C=C1)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N
InChI	InChI	1.03	InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
InChIKey	InChI	1.03	VNBRGSXVFBYQNN-UHFFFAOYSA-N

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PDB entries from 2024-08-07

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