Chemical Components in the PDB

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W55 : Summary

Code

W55

One-letter code

X

Molecule name

2H-1-benzopyran-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2H-1-benzopyran-3-carboxylic acid
OpenEye OEToolkits 2.0.7 2~{H}-chromene-3-carboxylic acid

Formula

C10 H8 O3

Formal charge

0

Molecular weight

176.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1=Cc2ccccc2OC1
SMILES CACTVS 3.385 OC(=O)C1=Cc2ccccc2OC1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C=C(CO2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=Cc2ccccc2OC1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C=C(CO2)C(=O)O

IUPAC InChI

InChI=1S/C10H8O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-5H,6H2,(H,11,12)

IUPAC InChI key

DEBZQUFVQZPPLC-UHFFFAOYSA-N
W55

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned