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Summary Geometry Related PDB entries

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Summary

Name:	(1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
Formula:	C17 H22 N O6 P S
Formal charge:	0
Formula weight:	399.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[(1R)-1-{[(4'-methoxybiphenyl-4-yl)sulfonyl]amino}-2-methylpropyl]phosphonic acid
OpenEye OEToolkits	1.5.0	[(1R)-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-methyl-propyl]phosphonic acid

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_CANONICAL	CACTVS	3.341	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[C@@H](C(C)C)[P](O)(O)=O
SMILES	CACTVS	3.341	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[CH](C(C)C)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)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
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-/m1/s1
InChIKey	InChI	1.03	BZVYQWLRCHLAGK-QGZVFWFLSA-N

223532

數據於2024-08-07公開中

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