Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Z57 : Summary

Code

Z57

One-letter code

X

Molecule name

(1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol

Systematic names

ProgramVersionName
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

Formula

C12 H15 Br O7

Formal charge

0

Molecular weight

351.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O
SMILES CACTVS 3.370 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(Br)cc2O
SMILES OpenEye OEToolkits 1.7.0 c1c(c(cc(c1O)Br)O)C2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Br)cc2O
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

UXXJNKKJRCGMAK-ZIQFBCGOSA-N
Z57

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-01

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned