BIR

N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHENYL-4-YLMETHYL)PROPANOYL]ALANINE

Created:	2003-11-06
Last modified:	2011-06-04

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2 entries where BIR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	4
Bond Count	57
Aromatic Bond Count	13

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Chemical Component Summary
Name	N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHENYL-4-YLMETHYL)PROPANOYL]ALANINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
Formula	C₂₁ H₂₇ N₂ O₅ P
Molecular Weight	418.423
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)C(CP(=O)(O)C(N)C)Cc1ccc(cc1)c2ccccc2)C
SMILES	CACTVS	3.341	C[CH](N)[P](O)(=O)C[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](C)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2ccccc2)CP(=O)(C(C)N)O
Canonical SMILES	CACTVS	3.341	C[C@H](N)[P@](O)(=O)C[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)C[P@@](=O)([C@H](C)N)O
InChI	InChI	1.03	InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
InChIKey	InChI	1.03	CWJPVKSBGVPXRD-QMTMVMCOSA-N

Drug Info: DrugBank

DrugBank ID	DB02062
Name	N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine
Groups	experimental
Synonyms	N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Leukotriene A-4 hydrolase	MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNL...	unknown
Neprilysin	MGKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYA...	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