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Summary Geometry Related PDB entries

ZB4

Summary

Name:	N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
Formula:	C23 H31 N3 O3 S
Formal charge:	0
Formula weight:	429.576 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S},2~{S})-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NC1CCCCC1N1CCN(CC1)c1ccccc1OC)c1ccccc1
InChI	InChI	1.03	InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m0/s1
InChIKey	InChI	1.03	OVTXOMMQHRIKGL-SFTDATJTSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3N[S](=O)(=O)c4ccccc4
SMILES	CACTVS	3.385	COc1ccccc1N2CCN(CC2)[CH]3CCCC[CH]3N[S](=O)(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3NS(=O)(=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1N2CCN(CC2)C3CCCCC3NS(=O)(=O)c4ccccc4

222415

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