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- ChemComp-RB4: ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: RB4
NameName: ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate

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Chemical information

Composition
Formula: C25H25N3O3S / Number of atoms: 57 / Formula weight: 447.549 / Formal charge: 0
Others

3t7q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RB4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T7Q
History
Create componentAug 11, 2011
Other modificationAug 23, 2011
External linksUniChem / ChemSpider / 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=C(OCC)c2c(scc2c1ccccc1)NC(=O)CNCCc4c3ccccc3nc4
CACTVS 3.370CCOC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4
OpenEye OEToolkits 1.7.2CCOC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4
OpenEye OEToolkits 1.7.2CCOC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C25H25N3O3S/c1-2-31-25(30)23-20(17-8-4-3-5-9-17)16-32-24(23)28-22(29)15-26-13-12-18-14-27-21-11-7-6-10-19(18)21/h3-11,14,16,26-27H,2,12-13,15H2,1H3,(H,28,29)

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InChIKey

InChI 1.03VLWAROLSXORELU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate
OpenEye OEToolkits 1.7.2ethyl 2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-4-phenyl-thiophene-3-carboxylate

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PDB entries

Showing all 1 items

PDB-3t7q:
Endothiapepsin in complex with an inhibitor based on the Gewald reaction

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