AAH

1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where AAH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	6

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Chemical Component Summary
Name	1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)	5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid
Formula	C₁₃ H₁₉ N₂ O₇ P
Molecular Weight	346.273
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCCC(=O)O
SMILES	CACTVS	3.341	OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)C[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)C[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C[N@@](CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
InChIKey	InChI	1.03	RWVBLRUMXIXUAR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07329
Name	1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
Groups	experimental
Synonyms	1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Immunoglobulin heavy constant gamma 2	ASTKGPSVFPLAPCSRSTSESTAALGCLVKDYFPEPVTVSWNSGALTSGV...	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