Chemical Components in the PDB

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ETG : Summary

Code

ETG

One-letter code

X

Molecule name

(3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 1.7.0 N-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethyl]adamantane-1-carboxamide

Formula

C29 H41 N3 O5 S

Formal charge

0

Molecular weight

543.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCOCCOCCNC(=O)C35CC4CC(CC(C3)C4)C5
SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOCCOCCNC(=O)C34CC5CC(C3)CC(C5)C4
Canonical SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOCCOCCNC(=O)C34CC5CC(C3)CC(C5)C4

IUPAC InChI

InChI=1S/C29H41N3O5S/c1-32(2)26-7-3-6-25-24(26)5-4-8-27(25)38(34,35)31-10-12-37-14-13-36-11-9-30-28(33)29-18-21-15-22(19-29)17-23(16-21)20-29/h3-8,21-23,31H,9-20H2,1-2H3,(H,30,33)/t21-,22+,23-,29-

IUPAC InChI key

BPWBIQJYXZSEKW-SJNZTUBNSA-N
ETG

wwPDB Information

Atom count

79 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned