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- ChemComp-4SH: N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4SH
NameName: N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C22H27N3O3S / Number of atoms: 56 / Formula weight: 413.533 / Formal charge: 0
Others

3t7x

00E

QAB

ABN

Type: peptide-like / PDB classification: HETAIN / Three letter code: 4SH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T7X / Subcomponent: 00E, QAB, ABN
History
Create componentAug 22, 2011
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(c1c3c(sc1NC(=O)CN2CCOCC2)CCCC3)NCc4ccccc4
CACTVS 3.370O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=O)NCc4ccccc4
OpenEye OEToolkits 1.7.2c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CN4CCOCC4)CCCC3

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SMILES CANONICAL

CACTVS 3.370O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=O)NCc4ccccc4
OpenEye OEToolkits 1.7.2c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CN4CCOCC4)CCCC3

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InChI

InChI 1.03InChI=1S/C22H27N3O3S/c26-19(15-25-10-12-28-13-11-25)24-22-20(17-8-4-5-9-18(17)29-22)21(27)23-14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,27)(H,24,26)

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InChIKey

InChI 1.03JZNVWORYNPPJSO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.22-(2-morpholin-4-ylethanoylamino)-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3t7x:
Endothiapepsin in complex with an inhibitor based on the Gewald reaction

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