Chemical Components in the PDB

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4KL : Summary

Code

4KL

One-letter code

X

Molecule name

Xanthuric acid

Synonyms

Xanthurenate
8-Hydroxykynurenic acid
4,8-Dihydroxyquinaldic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4,8-dihydroxyquinoline-2-carboxylic acid
OpenEye OEToolkits 1.9.2 4,8-bis(oxidanyl)quinoline-2-carboxylic acid

Formula

C10 H7 N O4

Formal charge

0

Molecular weight

205.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc(C(O)=O)nc2c1cccc2O
SMILES CACTVS 3.385 OC(=O)c1cc(O)c2cccc(O)c2n1
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc(nc2c(c1)O)C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(O)c2cccc(O)c2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc(nc2c(c1)O)C(=O)O)O

IUPAC InChI

InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

IUPAC InChI key

FBZONXHGGPHHIY-UHFFFAOYSA-N
4KL

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned