Chemical Components in the PDB

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QGK : Summary

Code

QGK

One-letter code

X

Molecule name

(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Formula

C12 H14 N2

Formal charge

0

Molecular weight

186.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1NCCc2c1[nH]c3ccccc23
SMILES OpenEye OEToolkits 2.0.7 CC1c2c(c3ccccc3[nH]2)CCN1
Canonical SMILES CACTVS 3.385 C[C@@H]1NCCc2c1[nH]c3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1c2c(c3ccccc3[nH]2)CCN1

IUPAC InChI

InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1

IUPAC InChI key

LPIJOZBIVDCQTE-QMMMGPOBSA-N
QGK

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-16

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned