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- ChemComp-OE4: N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(p... -

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Basic information

EntryDatabase: PDB chemical components / ID: OE4
NameName: N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide

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Chemical information

Composition
Formula: C24H20N4O3 / Number of atoms: 51 / Formula weight: 412.441 / Formal charge: 0
Others

6peb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OE4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PEB
History
Create componentJun 21, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c1cncc(c1)C5CN(C(Nc2ccc(cc2)CN3C(c4c(C3=O)cccc4)=O)=O)C5
CACTVS 3.385O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5

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InChI

InChI 1.03InChI=1S/C24H20N4O3/c29-22-20-5-1-2-6-21(20)23(30)28(22)13-16-7-9-19(10-8-16)26-24(31)27-14-18(15-27)17-4-3-11-25-12-17/h1-12,18H,13-15H2,(H,26,31)

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InChIKey

InChI 1.03BXJQNJNBPGVHBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]-3-pyridin-3-yl-azetidine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6peb:
Crystal Structure of human NAMPT in complex with NVP-LTM976

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