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- ChemComp-FUO: 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: FUO
NameName: 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide

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Chemical information

Composition
Formula: C31H36N4O3 / Number of atoms: 74 / Formula weight: 512.643 / Formal charge: 0
Others

7cbz

Type: non-polymer / PDB classification: HETAIN / Three letter code: FUO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CBZ
History
Create componentJun 16, 2020
Initial releaseJun 23, 2021
External linksUniChem / ChemSpider / 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

CACTVS 3.385O=C(Cc1ccc(cn1)c2ccc(OCCN3CCN(CC3)C(=O)CC4CC4)cc2)NCc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCCN4CCN(CC4)C(=O)CC5CC5

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1ccc(cn1)c2ccc(OCCN3CCN(CC3)C(=O)CC4CC4)cc2)NCc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCCN4CCN(CC4)C(=O)CC5CC5

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InChI

InChI 1.03InChI=1S/C31H36N4O3/c36-30(33-22-25-4-2-1-3-5-25)21-28-11-8-27(23-32-28)26-9-12-29(13-10-26)38-19-18-34-14-16-35(17-15-34)31(37)20-24-6-7-24/h1-5,8-13,23-24H,6-7,14-22H2,(H,33,36)

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InChIKey

InChI 1.03ZSFOXUGASROPSO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cbz:
Crystal structure of T2R-TTL-A31 complex

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