O9R

4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide

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

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1 entries where O9R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	24

2D diagram of O9R

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Chemical Component Summary
Name	4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
Systematic Name (OpenEye OEToolkits)	2-(4-hydroxyphenyl)-~{N}-[[4-(3-hydroxyphenyl)sulfonylphenyl]methyl]-4,5-bis(oxidanyl)benzenesulfonamide
Formula	C₂₅ H₂₁ N O₈ S₂
Molecular Weight	527.566
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)cc1
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4cccc(O)c4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(cc4)O)O)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4cccc(O)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(cc4)O)O)O)O
InChI	InChI	1.03	InChI=1S/C25H21NO8S2/c27-18-8-6-17(7-9-18)22-13-23(29)24(30)14-25(22)36(33,34)26-15-16-4-10-20(11-5-16)35(31,32)21-3-1-2-19(28)12-21/h1-14,26-30H,15H2
InChIKey	InChI	1.03	GAYXUPABCIZYGF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	167713135

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.