Chemical Components in the PDB

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QME : Summary

Code

QME

One-letter code

X

Molecule name

2-[(2~{R})-piperidin-2-yl]-1~{H}-indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(2~{R})-piperidin-2-yl]-1~{H}-indole

Formula

C13 H16 N2

Formal charge

0

Molecular weight

200.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CC[CH](NC1)c2[nH]c3ccccc3c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc([nH]2)C3CCCCN3
Canonical SMILES CACTVS 3.385 C1CC[C@@H](NC1)c2[nH]c3ccccc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc([nH]2)[C@H]3CCCCN3

IUPAC InChI

InChI=1S/C13H16N2/c1-2-6-11-10(5-1)9-13(15-11)12-7-3-4-8-14-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/t12-/m1/s1

IUPAC InChI key

BNKHEDZUOBHGMW-GFCCVEGCSA-N
QME

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-30

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned