9YK

2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid

Created:	2017-08-02
Last modified:	2017-12-13

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2 entries where 9YK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	12

2D diagram of 9YK

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Chemical Component Summary
Name	2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
Formula	C₂₁ H₂₆ N₂ O₆ S
Molecular Weight	434.506
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O
Canonical SMILES	CACTVS	3.385	CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O
InChI	InChI	1.03	InChI=1S/C21H26N2O6S/c1-30-18-8-3-2-5-15(18)11-22(13-19(25)26)9-10-23(14-20(27)28)12-16-6-4-7-17(24)21(16)29/h2-8,24,29H,9-14H2,1H3,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	CCWNBVUPGJNFLR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	131842057

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.