I9Q

N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine

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

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1 entries where I9Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of I9Q

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Chemical Component Summary
Name	N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
Systematic Name (OpenEye OEToolkits)	3-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]propanoic acid
Formula	C₁₇ H₁₃ N O₈ S
Molecular Weight	391.352
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES	CACTVS	3.385	OC(=O)CCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCC(=O)O
InChI	InChI	1.03	InChI=1S/C17H13NO8S/c19-12(20)5-6-18-27(25,26)11-7-10-13(17(24)16(11)23)15(22)9-4-2-1-3-8(9)14(10)21/h1-4,7,18,23-24H,5-6H2,(H,19,20)
InChIKey	InChI	1.03	TVGDFUTTWNAYMD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162678542

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.