EIN

(1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID

Created:	2005-06-01
Last modified:	2011-06-04

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1 entries where EIN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	13

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Chemical Component Summary
Name	(1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)	[(1S)-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-methyl-propyl]phosphonic acid
Formula	C₁₇ H₂₂ N O₆ P S
Molecular Weight	399.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)C(NS(=O)(=O)c2ccc(c1ccc(OC)cc1)cc2)C(C)C
SMILES	CACTVS	3.341	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[CH](C(C)C)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O
Canonical SMILES	CACTVS	3.341	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[C@H](C(C)C)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1
InChIKey	InChI	1.03	BZVYQWLRCHLAGK-KRWDZBQOSA-N

Drug Info: DrugBank

DrugBank ID	DB07713
Name	(1S)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid
Groups	experimental
Synonyms	(1S)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neutrophil collagenase	MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQS...	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