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Summary Geometry Related PDB entries

A1ESZ

Summary

Name:	(2~{Z},5~{Z})-5-[[4-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3-chloranyl-phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
Synonyms:	Ponesimod
Formula:	C23 H25 Cl N2 O4 S
Formal charge:	0
Formula weight:	460.974 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{Z},5~{Z})-5-[[4-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3-chloranyl-phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1
InChIKey	InChI	1.06	LPAUOXUZGSBGDU-STDDISTJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN=C1S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c3ccccc3C
SMILES	CACTVS	3.385	CCCN=C1SC(=Cc2ccc(OC[CH](O)CO)c(Cl)c2)C(=O)N1c3ccccc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC/N=C\1/N(C(=O)/C(=C/c2ccc(c(c2)Cl)OC[C@@H](CO)O)/S1)c3ccccc3C
SMILES	OpenEye OEToolkits	2.0.7	CCCN=C1N(C(=O)C(=Cc2ccc(c(c2)Cl)OCC(CO)O)S1)c3ccccc3C

248636

PDB entries from 2026-02-04

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