Chemical Components in the PDB

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QUA : Summary

Code

QUA

One-letter code

X

Molecule name

8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (8S)-8-hydroxy-4-(1-hydroxyethyl)-7,8-dihydroquinoline-2-carboxylic acid

Formula

C12 H13 N O4

Formal charge

0

Molecular weight

235.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O
SMILES CACTVS 3.341 C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(c1cc(nc2c1C=CCC2O)C(=O)O)O
Canonical SMILES CACTVS 3.341 C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O

IUPAC InChI

InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1

IUPAC InChI key

FCGZNXGKWUHBKD-WKEGUHRASA-N
QUA

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned