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Summary Geometry Related PDB entries

NS7

Summary

Name:	(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Formula:	C19 H29 N3 O4 S2
Formal charge:	0
Formula weight:	427.581 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
OpenEye OEToolkits	1.5.0	(3R)-3-cyclopentyl-6-methyl-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)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
SMILES	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[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](C2)C4CCCC4
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(C2)C4CCCC4
InChI	InChI	1.03	InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
InChIKey	InChI	1.03	KQAGZLQCEURCKJ-QGZVFWFLSA-N

222415

PDB entries from 2024-07-10

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