YII

3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one

Created:	2023-02-06
Last modified:	2023-05-17

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1 entries where YII is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	16

2D diagram of YII

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Chemical Component Summary
Name	3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one
Systematic Name (OpenEye OEToolkits)	3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfinyl-pyridazino[4,5-b]indol-4-one
Formula	C₁₉ H₁₈ N₄ O₂ S
Molecular Weight	366.437
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)c1cc2c(cc1)c1C=NN(Cc3cccc(N)c3)C(=O)c1n2C
SMILES	CACTVS	3.385	Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C
Canonical SMILES	CACTVS	3.385	Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C
InChI	InChI	1.06	InChI=1S/C19H18N4O2S/c1-22-17-9-14(26(2)25)6-7-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-13(20)8-12/h3-10H,11,20H2,1-2H3/t26-/m1/s1
InChIKey	InChI	1.06	NJHOCORPIDXRKR-AREMUKBSSA-N

Related Resource References

Resource Name	Reference
PubChem	168059306

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.