Chemical Components in the PDB

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MT8 : Summary

Code

MT8

One-letter code

X

Molecule name

(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Formula

C13 H15 N O2

Formal charge

0

Molecular weight

217.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N2c1c(cccc1C(O)(CC2)C)CC3
SMILES CACTVS 3.370 C[C]1(O)CCN2C(=O)CCc3cccc1c23
SMILES OpenEye OEToolkits 1.7.6 CC1(CCN2c3c1cccc3CCC2=O)O
Canonical SMILES CACTVS 3.370 C[C@@]1(O)CCN2C(=O)CCc3cccc1c23
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]1(CCN2c3c1cccc3CCC2=O)O

IUPAC InChI

InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1

IUPAC InChI key

FHMNDLFMEHZYLO-CYBMUJFWSA-N
MT8

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-05

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned