9KU

5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

Created:	2017-07-11
Last modified:	2020-06-05

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1 entries where 9KU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	11

2D diagram of 9KU

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Chemical Component Summary
Name	5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Synonyms	SRI-29789
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-1-(2-naphthalen-1-yloxyethanoyl)pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxylic acid
Formula	C₂₁ H₁₉ N₃ O₆
Molecular Weight	409.392
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4(NC(C1CCCN1C(=O)COc3cccc2ccccc23)=NC(=C4O)C(O)=O)=O
SMILES	CACTVS	3.385	OC(=O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)COc3cccc4ccccc34
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cccc2OCC(=O)N3CCCC3C4=NC(=C(C(=O)N4)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3cccc4ccccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cccc2OCC(=O)N3CCC[C@H]3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H19N3O6/c25-16(11-30-15-9-3-6-12-5-1-2-7-13(12)15)24-10-4-8-14(24)19-22-17(21(28)29)18(26)20(27)23-19/h1-3,5-7,9,14,26H,4,8,10-11H2,(H,28,29)(H,22,23,27)/t14-/m0/s1
InChIKey	InChI	1.03	SALSCRPWDRUSQC-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	131953461, 135567354

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