KFA

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

Created:	2018-11-29
Last modified:	2019-11-06

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1 entries where KFA 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 KFA

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Chemical Component Summary
Name	[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(1~{R})-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid
Formula	C₂₁ H₂₀ N₃ O₃ P S
Molecular Weight	425.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1
InChIKey	InChI	1.03	UYKRLVOVLULTHW-LJQANCHMSA-N

Related Resource References

Resource Name	Reference
PubChem	90185767
ChEMBL	CHEMBL4090167

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