Chemical Components in the PDB

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QQ3 : Summary

Code

QQ3

One-letter code

X

Molecule name

(3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-2-YL)HEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-(4-methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinolin-2-yl)hexanoic acid
OpenEye OEToolkits 1.6.1 (3R)-3-(4-methyl-1,3-dioxo-pyrrolo[3,4-c]quinolin-2-yl)hexanoic acid

Formula

C18 H18 N2 O4

Formal charge

0

Molecular weight

326.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(N3C(=O)c2c(nc1ccccc1c2C3=O)C)CCC
SMILES CACTVS 3.352 CCC[CH](CC(O)=O)N1C(=O)c2c(C)nc3ccccc3c2C1=O
SMILES OpenEye OEToolkits 1.6.1 CCCC(CC(=O)O)N1C(=O)c2c(nc3ccccc3c2C1=O)C
Canonical SMILES CACTVS 3.352 CCC[C@H](CC(O)=O)N1C(=O)c2c(C)nc3ccccc3c2C1=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CCC[C@H](CC(=O)O)N1C(=O)c2c(nc3ccccc3c2C1=O)C

IUPAC InChI

InChI=1S/C18H18N2O4/c1-3-6-11(9-14(21)22)20-17(23)15-10(2)19-13-8-5-4-7-12(13)16(15)18(20)24/h4-5,7-8,11H,3,6,9H2,1-2H3,(H,21,22)/t11-/m1/s1

IUPAC InChI key

AZYBNXOGXCANBA-LLVKDONJSA-N
QQ3

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned