KEH

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

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

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1 entries where KEH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	2
Bond Count	44
Aromatic Bond Count	12

2D diagram of KEH

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Chemical Component Summary
Name	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Systematic Name (OpenEye OEToolkits)	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Formula	C₁₈ H₁₇ I N₂ O₄
Molecular Weight	452.243
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(I)c3)NC2=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)I)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC2=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)I)O)O
InChI	InChI	1.03	InChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKey	InChI	1.03	NQIPTQNZLHTHOS-GJZGRUSLSA-N

Related Resource References

Resource Name	Reference
PubChem	146020567

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