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- ChemComp-MHC: 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: MHC
NameName: 3-mercapto-1-(1,3,4,9-tetrahydro-B-carbolin-2-yl)-propan-1-one

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Chemical information

Composition
Formula: C14H16N2OS / Number of atoms: 34 / Formula weight: 260.355 / Formal charge: 0
Others

1nbp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MHC / Model coordinates PDB-ID: 1NBP
History
Create componentDec 6, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / 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(N3CCc2c1ccccc1nc2C3)CCS
CACTVS 3.341SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS

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SMILES CANONICAL

CACTVS 3.341SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS

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InChI

InChI 1.03InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2

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InChIKey

InChI 1.03UGWLHSPOMCORRH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-oxo-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)propane-1-thiol
OpenEye OEToolkits 1.5.03-sulfanyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

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PDB entries

Showing all 1 items

PDB-1nbp:
Crystal Structure Of Human Interleukin-2 Y31C Covalently Modified At C31 With 3-Mercapto-1-(1,3,4,9-tetrahydro-B-carbolin-2-yl)-propan-1-one

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