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- ChemComp-IXY: N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IXY
NameName: N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C28H30N4O2S / Number of atoms: 65 / Formula weight: 486.628 / Formal charge: 0
Others

3wz7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IXY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WZ7
History
Create componentSep 29, 2014
Initial releaseAug 5, 2015
External linksUniChem / ChemSpider / 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 12.01O=C(c1c4c(sc1NC(=O)CNCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5
CACTVS 3.385O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3

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SMILES CANONICAL

CACTVS 3.385O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3

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InChI

InChI 1.03InChI=1S/C28H30N4O2S/c33-25(18-29-15-14-20-17-30-23-12-6-4-10-21(20)23)32-28-26(22-11-5-7-13-24(22)35-28)27(34)31-16-19-8-2-1-3-9-19/h1-4,6,8-10,12,17,29-30H,5,7,11,13-16,18H2,(H,31,34)(H,32,33)

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InChIKey

InChI 1.03XGJXJNNCXIECFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.62-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3wz7:
Endothiapepsin in complex with Gewald reaction-derived inhibitor (6)

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