Chemical Components in the PDB

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1KT : Summary

Code

1KT

One-letter code

X

Molecule name

1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

Formula

C28 H32 N2 O8

Formal charge

0

Molecular weight

524.562 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(OC)c(OC)c(OC)c1)C(=O)N3C4C5c2c(OC)cc(OC)cc2CCN5C(=O)C3CCC4
SMILES CACTVS 3.370 COc1cc2CCN3[CH]([CH]4CCC[CH](N4C(=O)C(=O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1
SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(c(c1)OC)C3C4CCCC(N4C(=O)C(=O)c5cc(c(c(c5)OC)OC)OC)C(=O)N3CC2
Canonical SMILES CACTVS 3.370 COc1cc2CCN3[C@@H]([C@H]4CCC[C@H](N4C(=O)C(=O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(c(c1)OC)[C@@H]3[C@H]4CCC[C@H](N4C(=O)C(=O)c5cc(c(c(c5)OC)OC)OC)C(=O)N3CC2

IUPAC InChI

InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3/t18-,19+,24+/m1/s1

IUPAC InChI key

ODLXCGSAEOWAKV-IMWIBFENSA-N
1KT

wwPDB Information

Atom count

70 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-12

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned