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Summary Geometry Related PDB entries

NS6

Summary

Name:	(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Formula:	C18 H27 N3 O4 S2
Formal charge:	0
Formula weight:	413.555 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
OpenEye OEToolkits	1.5.0	(3R)-3-cyclopentyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2ccc3C[C@@H](N[S](=O)(=O)c3c2)C4CCCC4
SMILES	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2ccc3C[CH](N[S](=O)(=O)c3c2)C4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@H](C3)C4CCCC4
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC(C3)C4CCCC4
InChI	InChI	1.03	InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
InChIKey	InChI	1.03	QZBQVXXESPXFPZ-QGZVFWFLSA-N

218853

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