Chemical Components in the PDB

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0EU : Summary

Code

0EU

One-letter code

X

Molecule name

1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
OpenEye OEToolkits 1.7.2 1-[3-[4-[(5S,9S)-2,2-dimethyl-4-oxidanylidene-3-oxa-9-azaspiro[4.5]decan-9-yl]piperidin-1-yl]carbonyl-1-benzothiophen-2-yl]-3-ethyl-urea

Formula

C27 H36 N4 O4 S

Formal charge

0

Molecular weight

512.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OC(C)(C)CC12CCCN(C2)C5CCN(C(=O)c3c4ccccc4sc3NC(=O)NCC)CC5
SMILES CACTVS 3.370 CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C]5(C4)CC(C)(C)OC5=O
SMILES OpenEye OEToolkits 1.7.2 CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)N4CCCC5(C4)CC(OC5=O)(C)C
Canonical SMILES CACTVS 3.370 CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C@@]5(C4)CC(C)(C)OC5=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)[N@]4CCC[C@@]5(C4)CC(OC5=O)(C)C

IUPAC InChI

InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1

IUPAC InChI key

DSUNZEZCXUMUEH-MHZLTWQESA-N
0EU

wwPDB Information

Atom count

72 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-24

Last modified at

2011-10-07

Status

Released

Obsoleted

Not Assigned