Chemical Components in the PDB

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AO7 : Summary

Code

AO7

One-letter code

X

Molecule name

4-oxo-4H-1-benzopyran-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-oxo-4H-1-benzopyran-2-carboxylic acid
OpenEye OEToolkits 2.0.6 4-oxidanylidenechromene-2-carboxylic acid

Formula

C10 H6 O4

Formal charge

0

Molecular weight

190.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C2=CC(c1ccccc1O2)=O
SMILES CACTVS 3.385 OC(=O)C1=CC(=O)c2ccccc2O1
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)C=C(O2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=CC(=O)c2ccccc2O1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)C=C(O2)C(=O)O

IUPAC InChI

InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)

IUPAC InChI key

RVMGXWBCQGAWBR-UHFFFAOYSA-N
AO7

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-20

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned