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- ChemComp-IR7: (4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IR7
NameName: (4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid

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Chemical information

Composition
Formula: C19H25N3O5 / Number of atoms: 52 / Formula weight: 375.419 / Formal charge: 0
Others

7tpd

Type: non-polymer / PDB classification: HETAIN / Three letter code: IR7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TPD
History
Create componentJan 26, 2022
Initial releaseAug 17, 2022
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 12.01O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
CACTVS 3.385OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)

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InChIKey

InChI 1.03MUAXNFFODHNENM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
OpenEye OEToolkits 2.0.72-[4-[2-(2-oxidanylidene-4-piperidin-4-yl-piperazin-1-yl)ethanoyl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7tpd:
Integrin alpha IIB beta3 complex with EF5154

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