Chemical Components in the PDB

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4IW : Summary

Code

4IW

One-letter code

X

Molecule name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]diselanyl]oxane-3,4,5-triol

Formula

C12 H22 O10 Se2

Formal charge

0

Molecular weight

484.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O
SMILES CACTVS 3.385 OC[CH]1O[CH]([Se][Se][CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 C(C1C(C(C(C(O1)[Se][Se]C2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H]([Se][Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)[Se][Se][C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1

IUPAC InChI key

YPCORAJAZUQWFF-ZFDCCPEWSA-N
4IW

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-12

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned