7L3

(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

Created:	2016-11-08
Last modified:	2017-09-20

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1 entries where 7L3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	6

2D diagram of 7L3

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Chemical Component Summary
Name	(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
Systematic Name (OpenEye OEToolkits)	(5~{Z})-5-(4-~{tert}-butylphenyl)sulfonylimino-4-methyl-1,3,4-thiadiazole-2-sulfonamide
Formula	C₁₃ H₁₈ N₄ O₄ S₃
Molecular Weight	390.501
Type	NON-POLYMER

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
SMILES	CACTVS	3.385	CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)N=C2N(N=C(S2)S(=O)(=O)N)C
Canonical SMILES	CACTVS	3.385	CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
Canonical SMILES	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
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

Related Resource References

Resource Name	Reference
PubChem	137348640

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.