Chemical Components in the PDB

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B9I : Summary

Code

B9I

One-letter code

X

Molecule name

(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid

Formula

C26 H20 O11

Formal charge

0

Molecular weight

508.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C]35OC(=O)c6ccccc56)c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C@@]35OC(=O)c6ccccc56)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)O[C@@]23c4ccc(cc4Oc5c3ccc(c5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26+/m0/s1

IUPAC InChI key

RSSKCAKCONQQRX-MDPQNUMESA-N
B9I

wwPDB Information

Atom count

57 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-07

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned