Q01

2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid

Created:	2019-08-30
Last modified:	2020-03-04

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1 entries where Q01 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	0
Bond Count	80
Aromatic Bond Count	18

2D diagram of Q01

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Chemical Component Summary
Name	2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[4-(4-~{tert}-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(3-oxidanylidene-3-phenylazanyl-propyl)sulfanyl-benzoic acid
Formula	C₃₀ H₃₆ N₄ O₅ S₂
Molecular Weight	596.761
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccccc1)NC(CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc(C(C)(C)C)cc2)CC3)cc4)=O
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4
InChI	InChI	1.03	InChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37)
InChIKey	InChI	1.03	STJXGZZMVAELRV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122633925

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.