YL6

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

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

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2 entries where YL6 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 YL6

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Chemical Component Summary
Name	[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(1~{R})-1-[[6-(3-chloranyl-4-methyl-phenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(3-fluorophenyl)ethyl]phosphonic acid
Formula	C₂₁ H₁₈ Cl F N₃ O₃ P S
Molecular Weight	477.876
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(Cl)c(C)ccc1c2cc3c(ncnc3s2)NC(Cc4cc(F)ccc4)P(O)(=O)O
SMILES	CACTVS	3.385	Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m1/s1
InChIKey	InChI	1.03	ZSPBSSJYWQDARC-LJQANCHMSA-N

Related Resource References

Resource Name	Reference
PubChem	124220687

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