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Summary Geometry Related PDB entries

TRU

Summary

Name:	6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
Formula:	C8 H8 Cl3 N3 O4 S2
Formal charge:	0
Formula weight:	380.656 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
OpenEye OEToolkits	1.5.0	(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
SMILES_CANONICAL	CACTVS	3.341	N[S](=O)(=O)c1cc2c(N[C@H](N[S]2(=O)=O)C(Cl)Cl)cc1Cl
SMILES	CACTVS	3.341	N[S](=O)(=O)c1cc2c(N[CH](N[S]2(=O)=O)C(Cl)Cl)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N[C@@H](N2)C(Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl
InChI	InChI	1.03	InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
InChIKey	InChI	1.03	LMJSLTNSBFUCMU-MRVPVSSYSA-N

219869

PDB entries from 2024-05-15

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