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Summary Geometry Related PDB entries

8HS

Summary

Name:	[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
Formula:	C7 H14 N O8 P
Formal charge:	0
Formula weight:	271.162 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
OpenEye OEToolkits	2.0.6	[(4~{R},5~{R})-2,2-dimethyl-5-(oxidanylcarbamoyl)-1,3-dioxolan-4-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C
InChI	InChI	1.03	InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
InChIKey	InChI	1.03	DVFAQEVWJBLFDS-RFZPGFLSSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)O[C@H](CO[P](O)(O)=O)[C@@H](O1)C(=O)NO
SMILES	CACTVS	3.385	CC1(C)O[CH](CO[P](O)(O)=O)[CH](O1)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(O[C@@H]([C@@H](O1)C(=O)NO)COP(=O)(O)O)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(OC(C(O1)C(=O)NO)COP(=O)(O)O)C

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건을2024-07-17부터공개중

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