KEQ

(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

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

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2 entries where KEQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	12

2D diagram of KEQ

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Chemical Component Summary
Name	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
Systematic Name (OpenEye OEToolkits)	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
Formula	C₁₉ H₂₀ N₂ O₄
Molecular Weight	340.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
Canonical SMILES	CACTVS	3.385	COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C19H20N2O4/c1-25-15-8-4-13(5-9-15)11-17-19(24)20-16(18(23)21-17)10-12-2-6-14(22)7-3-12/h2-9,16-17,22H,10-11H2,1H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1
InChIKey	InChI	1.03	SXIBGFQFSYRUSU-IRXDYDNUSA-N

Related Resource References

Resource Name	Reference
PubChem	146020568

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.