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Summary Geometry Related PDB entries

NS3

Summary

Name:	(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:	C18 H28 N4 O4 S2
Formal charge:	0
Formula weight:	428.569 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits	1.5.0	(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
SMILES	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[CH](N[S]3(=O)=O)C4CCCC4)cc2C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](N2)C4CCCC4
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(N2)C4CCCC4
InChI	InChI	1.03	InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	CUMKMTBOHBENJI-SFHVURJKSA-N

246704

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