OE0

N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide

Created:	2022-04-27
Last modified:	2023-04-12

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1 entries where OE0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	18

2D diagram of OE0

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Chemical Component Summary
Name	N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[[4-[[3,4-bis(oxidanyl)phenyl]methyl]phenyl]methyl]-3,4-bis(oxidanyl)benzenesulfonamide
Formula	C₂₀ H₁₉ N O₆ S
Molecular Weight	401.433
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(Cc2ccc(O)c(O)c2)cc1
SMILES	CACTVS	3.385	Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O
InChI	InChI	1.03	InChI=1S/C20H19NO6S/c22-17-7-5-15(10-19(17)24)9-13-1-3-14(4-2-13)12-21-28(26,27)16-6-8-18(23)20(25)11-16/h1-8,10-11,21-25H,9,12H2
InChIKey	InChI	1.03	WNFFMCJBFDREPV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	167713142

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.