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Summary Geometry Related PDB entries

YF0

Summary

Name:	(3,5-dichlorophenyl)methyl (3aS,6aS)-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Formula:	C21 H21 Cl2 N3 O5 S
Formal charge:	0
Formula weight:	498.38 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3,5-dichlorophenyl)methyl (3aS,6aS)-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
OpenEye OEToolkits	2.0.7	[3,5-bis(chloranyl)phenyl]methyl (3~{a}~{S},6~{a}~{R})-2-(4-sulfamoylphenyl)carbonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NS(=O)(=O)c1ccc(cc1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
InChI	InChI	1.06	InChI=1S/C21H21Cl2N3O5S/c22-17-5-13(6-18(23)7-17)12-31-21(28)26-10-15-8-25(9-16(15)11-26)20(27)14-1-3-19(4-2-14)32(24,29)30/h1-7,15-16H,8-12H2,(H2,24,29,30)
InChIKey	InChI	1.06	IQCOXMRXONRSKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)OCc4cc(Cl)cc(Cl)c4
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)OCc4cc(Cl)cc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)OCc4cc(cc(c4)Cl)Cl)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)N2CC3CN(CC3C2)C(=O)OCc4cc(cc(c4)Cl)Cl)S(=O)(=O)N

250835

PDB entries from 2026-03-18

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