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- ChemComp-0EU: 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0EU
NameName: 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

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Chemical information

Composition
Formula: C27H36N4O4S / Number of atoms: 72 / Formula weight: 512.664 / Formal charge: 0
Others

3tdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0EU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TDC
History
Create componentAug 24, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C@@]5(C4)CC(C)(C)OC5=O
OpenEye OEToolkits 1.7.2CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)[N@]4CCC[C@@]5(C4)CC(OC5=O)(C)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DSUNZEZCXUMUEH-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[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 1.7.21-[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

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PDB entries

Showing all 1 items

PDB-3tdc:
Crystal Structure of Human Acetyl-CoA carboxylase 2

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