0QI

O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine

Created:	2008-11-10
Last modified:	2011-06-04

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1 entries where 0QI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	6

2D diagram of 0QI

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Chemical Component Summary
Name	O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
Systematic Name (OpenEye OEToolkits)	(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]propanoic acid
Formula	C₁₇ H₂₅ N O₄ S
Molecular Weight	339.45
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1
SMILES	CACTVS	3.370	COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O
Canonical SMILES	CACTVS	3.370	COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1
InChIKey	InChI	1.03	PRPWYZNFKBFGFI-HIFRSBDPSA-N

Related Resource References

Resource Name	Reference
PubChem	23585803

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.