Chemical Components in the PDB

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TIY : Summary

Code

TIY

One-letter code

X

Molecule name

2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
OpenEye OEToolkits 1.7.6 2,3,4,6-tetrakis(oxidanyl)benzo[7]annulen-5-one

Formula

C11 H8 O5

Formal charge

0

Molecular weight

220.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(O)c(O)c(O)cc1C=CC=C2O
SMILES CACTVS 3.370 OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O
SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O
Canonical SMILES CACTVS 3.370 OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O

IUPAC InChI

InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

IUPAC InChI key

WDGFFVCWBZVLCE-UHFFFAOYSA-N
TIY

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned