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Summary Geometry Related PDB entries

WJ5

Summary

Name:	(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide
Synonyms:	1''-3'gc(etheno)ADPR
Formula:	C21 H23 Cl2 N3 O3 S
Formal charge:	0
Formula weight:	468.397 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H23Cl2N3O3S/c1-14-2-6-19(7-3-14)30(28,29)26-12-16-10-25(11-17(16)13-26)21(27)24-9-15-4-5-18(22)8-20(15)23/h2-8,16-17H,9-13H2,1H3,(H,24,27)/t16-,17+
InChIKey	InChI	1.06	SCQXAOYLXUOAEA-CALCHBBNSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)NCc4ccc(cc4Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CC3CN(CC3C2)C(=O)NCc4ccc(cc4Cl)Cl

227344

PDB entries from 2024-11-13

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