PP3

ALANYL-PYRIDOXAL-5'-PHOSPHATE

Created:	1999-08-12
Last modified:	2020-06-05

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6 entries where PP3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	6

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Chemical Component Summary
Name	ALANYL-PYRIDOXAL-5'-PHOSPHATE
Synonyms	PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WITH ALANINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid
Formula	C₁₁ H₁₇ N₂ O₇ P
Molecular Weight	320.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
SMILES	CACTVS	3.341	C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
Canonical SMILES	CACTVS	3.341	C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
InChIKey	InChI	1.03	WACJCHFWJNNBPR-ZETCQYMHSA-N

Drug Info: DrugBank

DrugBank ID	DB04467
Name	N-(5'-phosphopyridoxyl)-L-alanine
Groups	experimental
Synonyms	N-(5'-phosphopyridoxyl)-L-alanine

Drug Targets

Name	Target Sequence	Pharmacological Action
Aspartate aminotransferase	MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVK...	unknown
Alanine racemase	MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQV...	unknown
L-cysteine/cystine lyase C-DES	MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682