I9N

1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione

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

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1 entries where I9N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	12

2D diagram of I9N

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Chemical Component Summary
Name	1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione
Systematic Name (OpenEye OEToolkits)	1,2-bis(oxidanyl)-3-piperazin-1-ylsulfonyl-anthracene-9,10-dione
Formula	C₁₈ H₁₆ N₂ O₆ S
Molecular Weight	388.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCNCC1
SMILES	CACTVS	3.385	Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](=O)(=O)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCNCC4
Canonical SMILES	CACTVS	3.385	Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](=O)(=O)N4CCNCC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCNCC4
InChI	InChI	1.03	InChI=1S/C18H16N2O6S/c21-15-10-3-1-2-4-11(10)16(22)14-12(15)9-13(17(23)18(14)24)27(25,26)20-7-5-19-6-8-20/h1-4,9,19,23-24H,5-8H2
InChIKey	InChI	1.03	LUICJQQAUHLELI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162678541

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.