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Summary Geometry Related PDB entries

7L3

Summary

Name:	(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
Formula:	C13 H18 N4 O4 S3
Formal charge:	0
Formula weight:	390.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits	2.0.6	(5~{Z})-5-(4-~{tert}-butylphenyl)sulfonylimino-4-methyl-1,3,4-thiadiazole-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(c1ccc(cc1)S(=O)(=O)\N=C2/SC(S(=O)(N)=O)=NN2C)C
InChI	InChI	1.03	InChI=1S/C13H18N4O4S3/c1-13(2,3)9-5-7-10(8-6-9)24(20,21)16-11-17(4)15-12(22-11)23(14,18)19/h5-8H,1-4H3,(H2,14,18,19)/b16-11-
InChIKey	InChI	1.03	NSQKDLKNBCRMRT-WJDWOHSUSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
SMILES	CACTVS	3.385	CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)/N=C\2/N(N=C(S2)S(=O)(=O)N)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)N=C2N(N=C(S2)S(=O)(=O)N)C

221716

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