YR5

3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid

Created:	2023-12-11
Last modified:	2024-05-08

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1 entries where YR5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

2D diagram of YR5

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Chemical Component Summary
Name	3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-fluoranyl-5-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid
Formula	C₁₅ H₁₆ F N₂ O₇ P
Molecular Weight	386.269
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1c(CNc2cc(cc(F)c2)C(=O)O)c(cnc1C)COP(=O)(O)O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(F)cc(c2)C(O)=O)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F)C(=O)O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(F)cc(c2)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F)C(=O)O)O
InChI	InChI	1.06	InChI=1S/C15H16FN2O7P/c1-8-14(19)13(10(5-17-8)7-25-26(22,23)24)6-18-12-3-9(15(20)21)2-11(16)4-12/h2-5,18-19H,6-7H2,1H3,(H,20,21)(H2,22,23,24)
InChIKey	InChI	1.06	RBMMNDMOXOAIQD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171369550

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