YL4

[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid

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

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1 entries where YL4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	22

2D diagram of YL4

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Chemical Component Summary
Name	[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(~{R})-2,3-dihydro-1-benzofuran-5-yl-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid
Formula	C₂₂ H₂₀ N₃ O₄ P S
Molecular Weight	453.451
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc2c1CCO2)C(Nc3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(N[CH](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(c4ccc5c(c4)CCO5)P(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5c(c4)CCO5)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C22H20N3O4PS/c1-13-2-4-14(5-3-13)19-11-17-20(23-12-24-22(17)31-19)25-21(30(26,27)28)16-6-7-18-15(10-16)8-9-29-18/h2-7,10-12,21H,8-9H2,1H3,(H,23,24,25)(H2,26,27,28)/t21-/m1/s1
InChIKey	InChI	1.03	ORNKDTLGUAHCGN-OAQYLSRUSA-N

Related Resource References

Resource Name	Reference
PubChem	124220685

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.