KEZ

3-acetylene dicyclotyrosine

Created:	2019-05-15
Last modified:	2020-04-22

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1 entries where KEZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	46
Aromatic Bond Count	12

2D diagram of KEZ

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Chemical Component Summary
Name	3-acetylene dicyclotyrosine
Systematic Name (OpenEye OEToolkits)	(3~{S},6~{S})-3-[(3-ethynyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula	C₂₀ H₁₈ N₂ O₄
Molecular Weight	350.368
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	C#Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(c3)C#C)NC2=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C#Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1
InChIKey	InChI	1.03	LIUSUWHATTTWPP-IRXDYDNUSA-N

Related Resource References

Resource Name	Reference
PubChem	146035900

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.