I99

(3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid

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

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1 entries where I99 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	12

2D diagram of I99

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Chemical Component Summary
Name	(3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3~{R})-1-[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidine-3-carboxylic acid
Formula	C₂₀ H₁₇ N O₇ S
Molecular Weight	415.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCCC(C1)C(=O)O
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCCC(C4)C(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCC[C@H](C4)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C20H17NO7S/c22-16-8-14-15(19(24)13-6-2-1-5-12(13)18(14)23)9-17(16)29(27,28)21-7-3-4-11(10-21)20(25)26/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,25,26)/t11-/m1/s1
InChIKey	InChI	1.03	WJGDJAJWMMMYSV-LLVKDONJSA-N

Related Resource References

Resource Name	Reference
PubChem	162678537

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