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- ChemComp-YG7: 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran... -

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Basic information

EntryDatabase: PDB chemical components / ID: YG7
NameName: 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C26H27N5O2 / Number of atoms: 60 / Formula weight: 441.525 / Formal charge: 0
Others

7lwd

Type: non-polymer / PDB classification: HETAIN / Three letter code: YG7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LWD
History
Create componentMar 2, 2021
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / 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 12.01N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc4cc3)C(N)=O)c2c1
CACTVS 3.385NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N

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InChI

InChI 1.03InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)

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InChIKey

InChI 1.03SGEGOXDYSFKCPT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide
OpenEye OEToolkits 2.0.75-[4-[4-(5-cyano-1~{H}-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

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PDB entries

Showing all 3 items

PDB-7lwd:
Cryo-EM structure of the wild-type human serotonin transporter complexed with vilazodone, imipramine and 15B8 Fab

PDB-8fyl:
Vilazodone-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex

PDB-9hco:
Outward-open structure of human serotonin transporter bound to vilazodone

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