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

A1BM8

Summary

Name:	(5E)-5-({(5P)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione
Formula:	C21 H18 F N5 O5 S
Formal charge:	0
Formula weight:	471.462 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5E)-5-({(5P)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits	3.1.0.0	(5~{E})-5-[[5-[6-(4-ethanoylpiperazin-1-yl)-3-nitro-pyridin-2-yl]-2-fluoranyl-phenyl]methylidene]-1,3-thiazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)S\C1=C\c1cc(ccc1F)c1nc(ccc1N(=O)=O)N1CCN(CC1)C(C)=O
InChI	InChI	1.06	InChI=1S/C21H18FN5O5S/c1-12(28)25-6-8-26(9-7-25)18-5-4-16(27(31)32)19(23-18)13-2-3-15(22)14(10-13)11-17-20(29)24-21(30)33-17/h2-5,10-11H,6-9H2,1H3,(H,24,29,30)/b17-11+
InChIKey	InChI	1.06	WZGVKWZJGXGNDP-GZTJUZNOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(F)c(\C=C/4SC(=O)NC/4=O)c3)[N](=O)=O
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(F)c(C=C4SC(=O)NC4=O)c3)[N](=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(c(c3)/C=C/4\C(=O)NC(=O)S4)F)N(=O)=O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(c(c3)C=C4C(=O)NC(=O)S4)F)N(=O)=O

247947

PDB entries from 2026-01-21

PDB statistics

PDBj update info

Contact PDBj

numon