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Summary Geometry Related PDB entries

XRN

Summary

Name:	[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(4-sulfamoylpiperidine-1-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Formula:	C21 H27 F3 N4 O6 S
Formal charge:	0
Formula weight:	520.522 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(4-sulfamoylpiperidine-1-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
OpenEye OEToolkits	2.0.7	[4-(trifluoromethyloxy)phenyl]methyl (3~{a}~{S},6~{a}~{S})-2-(4-sulfamoylpiperidin-1-yl)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)C1CCN(CC1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
InChI	InChI	1.06	InChI=1S/C21H27F3N4O6S/c22-21(23,24)34-17-3-1-14(2-4-17)13-33-20(30)28-11-15-9-27(10-16(15)12-28)19(29)26-7-5-18(6-8-26)35(25,31)32/h1-4,15-16,18H,5-13H2,(H2,25,31,32)
InChIKey	InChI	1.06	NBLCCWNRAJIHHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)C1CCN(CC1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc4
SMILES	CACTVS	3.385	N[S](=O)(=O)C1CCN(CC1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)N4CCC(CC4)S(=O)(=O)N)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)N4CCC(CC4)S(=O)(=O)N)OC(F)(F)F

246704

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