YL5

[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid

Created:	2016-05-12
Last modified:	2017-03-15

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1 entries where YL5 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	22

2D diagram of YL5

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Chemical Component Summary
Name	[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(1~{R})-2-(3-fluorophenyl)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]phosphonic acid
Formula	C₂₁ H₁₉ F N₃ O₃ P S
Molecular Weight	443.431
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cccc1F)CC(P(O)(=O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C21H19FN3O3PS/c1-13-5-7-15(8-6-13)18-11-17-20(23-12-24-21(17)30-18)25-19(29(26,27)28)10-14-3-2-4-16(22)9-14/h2-9,11-12,19H,10H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
InChIKey	InChI	1.03	ASWGUDOBPNZODI-LJQANCHMSA-N

Related Resource References

Resource Name	Reference
PubChem	124220686

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