Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E7F : Summary

Code

E7F

One-letter code

X

Molecule name

1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

Formula

C21 H24 O10

Formal charge

0

Molecular weight

436.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC(=O)c2c(cc(c(c2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1

IUPAC InChI key

VZBPTZZTCBNBOZ-VJXVFPJBSA-N
E7F

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-10

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned