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- ChemComp-CWC: 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: CWC
NameName: 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide

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Chemical information

Composition
Formula: C19H22N4O / Number of atoms: 46 / Formula weight: 322.404 / Formal charge: 0
Others

5ais

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CWC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AIS
History
Create componentFeb 17, 2015
Initial releaseJun 3, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C
CACTVS 3.385CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3

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InChI

InChI 1.03InChI=1S/C19H22N4O/c1-23(2)10-4-7-19(24)22-15-11-14(12-20-13-15)16-5-3-6-18-17(16)8-9-21-18/h3,5-6,8-9,11-13,21H,4,7,10H2,1-2H3,(H,22,24)

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InChIKey

InChI 1.03QVBOWRMZONBBIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide
OpenEye OEToolkits 1.7.64-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide

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PDB entries

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PDB-5ais:
Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.

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