I91

N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine

Created:	2022-01-24
Last modified:	2022-03-16

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1 entries where I91 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of I91

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Chemical Component Summary
Name	N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
Systematic Name (OpenEye OEToolkits)	2-[[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]ethanoic acid
Formula	C₁₆ H₁₁ N O₇ S
Molecular Weight	361.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
SMILES	CACTVS	3.385	OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)
InChIKey	InChI	1.03	YKNJQQVUXNATBD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162678536

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.