P70

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine

Created:	2018-06-22
Last modified:	2018-10-10

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2 entries where P70 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	12

2D diagram of P70

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Chemical Component Summary
Name	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phenyl-propanoic acid
Formula	C₁₇ H₁₉ N₂ O₇ P
Molecular Weight	394.316
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)C(\N=C\c1c(c(C)ncc1COP(O)(O)=O)O)Cc2ccccc2
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2ccccc2)C(O)=O)c1O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2ccccc2)C(=O)O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2ccccc2)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2ccccc2)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1
InChIKey	InChI	1.03	HMZRFMUDSWAGSO-OMPOGXFXSA-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.