KU7

2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

Created:	2017-06-27
Last modified:	2018-05-02

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1 entries where KU7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	12

2D diagram of KU7

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Chemical Component Summary
Name	2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-1-[2-(2-fluoranylphenoxy)ethanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenoxyethyl)-1~{H}-pyrimidine-4-carboxamide
Formula	C₂₅ H₂₅ F N₄ O₆
Molecular Weight	496.488
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc4)F)=O
SMILES	CACTVS	3.385	OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)COc4ccccc4F)O
Canonical SMILES	CACTVS	3.385	OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)COc4ccccc4F)O
InChI	InChI	1.03	InChI=1S/C25H25FN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
InChIKey	InChI	1.03	JUQCRNPUGAGYNP-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	133053971, 135567350

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