61K

(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide

Created:	2011-07-13
Last modified:	2013-05-08

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1 entries where 61K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	17

2D diagram of 61K

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Chemical Component Summary
Name	(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxidanylidene-3-[(4-sulfamoylphenyl)hydrazinylidene]-1H-indole-5-carboxamide
Formula	C₂₀ H₁₉ N₇ O₄ S
Molecular Weight	453.474
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)NCCc4ncnc4
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1
SMILES	OpenEye OEToolkits	1.7.2	c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)N
Canonical SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1cc(ccc1N/N=C\2/c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
InChIKey	InChI	1.03	CQSUILWVYSOEJC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6539085

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.