Chemical Components in the PDB

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HH9 : Summary

Code

HH9

One-letter code

X

Molecule name

4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid

Formula

C14 H7 Cl O4

Formal charge

0

Molecular weight

274.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(cc(c3O2)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(cc(c3O2)Cl)C(=O)O

IUPAC InChI

InChI=1S/C14H7ClO4/c15-10-6-7(14(17)18)5-9-12(16)8-3-1-2-4-11(8)19-13(9)10/h1-6H,(H,17,18)

IUPAC InChI key

XMSOQTUJOFAGGK-UHFFFAOYSA-N
HH9

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-08

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned