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Summary Geometry Related PDB entries

Z57

Summary

Name:	(1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol
Formula:	C12 H15 Br O7
Formal charge:	0
Formula weight:	351.147 Da
Component type:	D-saccharide

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol
OpenEye OEToolkits	1.7.0	(2S,3R,4R,5S,6R)-2-(4-bromo-2,5-dihydroxy-phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O
SMILES_CANONICAL	CACTVS	3.370	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Br)cc2O
SMILES	CACTVS	3.370	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(Br)cc2O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILES	OpenEye OEToolkits	1.7.0	c1c(c(cc(c1O)Br)O)C2C(C(C(C(O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C12H15BrO7/c13-5-2-6(15)4(1-7(5)16)12-11(19)10(18)9(17)8(3-14)20-12/h1-2,8-12,14-19H,3H2/t8-,9-,10+,11-,12+/m1/s1
InChIKey	InChI	1.03	UXXJNKKJRCGMAK-ZIQFBCGOSA-N

219869

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