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- ChemComp-2S8: (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2S8
NameName: (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid

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Chemical information

Composition
Formula: C21H30N2O4 / Number of atoms: 57 / Formula weight: 374.474 / Formal charge: 0
Others

3c6n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2S8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C6N
History
Create componentFeb 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O
CACTVS 3.341CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1

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InChIKey

InChI 1.03AWVCKFLATUTBCX-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid

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PDB entries

Showing all 1 items

PDB-3c6n:
Small molecule agonists and antagonists of F-box protein-substrate interactions in auxin perception and signaling

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