Chemical Components in the PDB

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YQA : Summary

Code

YQA

One-letter code

X

Molecule name

5-hydroxy,-4,5-dihydroquinolinate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R})-3-oxidanyl-3,4-dihydropyridine-5,6-dicarboxylic acid

Formula

C7 H7 N O5

Formal charge

0

Molecular weight

185.134 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CC(=C(N=C1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1C(C=NC(=C1C(=O)O)C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1CC(=C(N=C1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@H](C=NC(=C1C(=O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C7H7NO5/c9-3-1-4(6(10)11)5(7(12)13)8-2-3/h2-3,9H,1H2,(H,10,11)(H,12,13)/t3-/m1/s1

IUPAC InChI key

DNLLCWBTFPFCLN-GSVOUGTGSA-N
YQA

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-29

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned