A1A05

{[(6-{4-[(1R)-2,2-difluorocyclopropyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

Created:	2024-08-05
Last modified:	2025-10-29

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2 entries where A1A05 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	16

2D diagram of A1A05

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Chemical Component Summary
Name	{[(6-{4-[(1R)-2,2-difluorocyclopropyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)	[[[6-[4-[(1~{S})-2,2-bis(fluoranyl)cyclopropyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid
Formula	C₁₆ H₁₅ F₂ N₃ O₆ P₂ S
Molecular Weight	477.316
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(Nc1ncnc2sc(cc12)c1ccc(cc1)C1CC1(F)F)P(=O)(O)O
SMILES	CACTVS	3.385	O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)[CH]4CC4(F)F)[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4(F)F
Canonical SMILES	CACTVS	3.385	O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)[C@H]4CC4(F)F)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)[C@@H]4CC4(F)F
InChI	InChI	1.06	InChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKey	InChI	1.06	VVDXYOLRKZUNHL-UHFFFAOYSA-N

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.