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Summary Geometry Related PDB entries

O8H

Summary

Name:	4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide
Formula:	C22 H22 I N7 O4 S2
Formal charge:	0
Formula weight:	639.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-iodo-N-{[1-(2-oxo-2-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}benzenesulfonamide
OpenEye OEToolkits	1.7.0	4-iodo-N-[[1-[2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-1,2,3-triazol-4-yl]methyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(cc1)S(=O)(=O)NCc2nnn(c2)CC(=O)N5CCC(c3onc(n3)c4sccc4)CC5
SMILES_CANONICAL	CACTVS	3.370	Ic1ccc(cc1)[S](=O)(=O)NCc2cn(CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2
SMILES	CACTVS	3.370	Ic1ccc(cc1)[S](=O)(=O)NCc2cn(CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cn4cc(nn4)CNS(=O)(=O)c5ccc(cc5)I
SMILES	OpenEye OEToolkits	1.7.0	c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cn4cc(nn4)CNS(=O)(=O)c5ccc(cc5)I
InChI	InChI	1.03	InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2
InChIKey	InChI	1.03	WXICWMCKWJCJBV-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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