Chemical Components in the PDB

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MQR : Summary

Code

MQR

One-letter code

X

Molecule name

[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
OpenEye OEToolkits 1.7.6 [(3R)-3-methylpiperidin-1-yl]-quinoxalin-6-yl-methanone

Formula

C15 H17 N3 O

Formal charge

0

Molecular weight

255.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
SMILES CACTVS 3.370 C[CH]1CCCN(C1)C(=O)c2ccc3nccnc3c2
SMILES OpenEye OEToolkits 1.7.6 CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3
Canonical SMILES CACTVS 3.370 C[C@@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCCN(C1)C(=O)c2ccc3c(c2)nccn3

IUPAC InChI

InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1

IUPAC InChI key

HFURVWIZXOIASJ-LLVKDONJSA-N
MQR

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-01

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned