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- ChemComp-30M: N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 30M
NameName: N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide

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Chemical information

Composition
Formula: C17H21N3O2 / Number of atoms: 43 / Formula weight: 299.368 / Formal charge: 0
Others

4qb3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 30M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QB3
History
Create componentMay 13, 2014
Initial releaseApr 22, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=C3c2c1c(cccc1)n(c2CCN3)CCCCNC(=O)C
CACTVS 3.385CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13
OpenEye OEToolkits 1.7.6CC(=O)NCCCCn1c2ccccc2c3c1CCNC3=O

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13
OpenEye OEToolkits 1.7.6CC(=O)NCCCCn1c2ccccc2c3c1CCNC3=O

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InChI

InChI 1.03InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)

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InChIKey

InChI 1.03RYVLOOXFFIFQEN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
OpenEye OEToolkits 1.7.6N-[4-(1-oxidanylidene-3,4-dihydro-2H-pyrido[4,3-b]indol-5-yl)butyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4qb3:
Crystal structure of the first bromodomain of human BRD4 in complex with Olinone

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