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Summary Geometry Related PDB entries

O4T

Summary

Name:	~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide
Formula:	C18 H20 Cl N3 O3 S
Formal charge:	0
Formula weight:	393.888 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H20ClN3O3S/c1-11(21-26(4,24)25)12-7-14(10-20-9-12)22-17(23)15-6-5-13(19)8-16(15)18(22,2)3/h5-11,21H,1-4H3/t11-/m1/s1
InChIKey	InChI	1.03	LXULFFHUCXHBBS-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C
SMILES	CACTVS	3.385	C[CH](N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)Cl)NS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)Cl)NS(=O)(=O)C

226262

건을2024-10-16부터공개중

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