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

88M

Summary

Name:	5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
Formula:	C22 H24 F2 N2 O5 S
Formal charge:	0
Formula weight:	466.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
OpenEye OEToolkits	2.0.6	5-[2-[2,4-bis(fluoranyl)phenoxy]-5-[[ethyl-bis(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]-4-ethoxy-1-methyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc(cc3F)F
InChI	InChI	1.03	InChI=1S/C22H24F2N2O5S/c1-4-30-21-12-22(27)26(3)13-17(21)16-11-15(25-32(28,29)5-2)7-9-19(16)31-20-8-6-14(23)10-18(20)24/h6-13,25,28-29H,4-5H2,1-3H3
InChIKey	InChI	1.03	JZIKIYOQVHKWKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
SMILES	CACTVS	3.385	CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C
SMILES	OpenEye OEToolkits	2.0.6	CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon