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Summary Geometry Related PDB entries

YE0

Summary

Name:	4-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-3-fluorobenzene-1-sulfonamide
Formula:	C28 H33 F N4 O6 S
Formal charge:	0
Formula weight:	572.648 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-3-fluorobenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	4-[[(3~{a}~{R},6~{a}~{R})-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]carbonyl]-3-fluoranyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NS(=O)(=O)c1ccc(c(F)c1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
InChI	InChI	1.06	InChI=1S/C28H33FN4O6S/c29-24-11-22(40(30,36)37)3-4-23(24)28(35)33-14-20-12-32(13-21(20)15-33)27(34)19-9-25(18-1-2-18)31-26(10-19)39-16-17-5-7-38-8-6-17/h3-4,9-11,17-18,20-21H,1-2,5-8,12-16H2,(H2,30,36,37)
InChIKey	InChI	1.06	PSYZVOHTXPSAHY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2CC3CN(CC3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6

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