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- ChemComp-7FW: ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FW
NameName: ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide

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Chemical information

Composition
Formula: C31H26N4O4 / Number of atoms: 65 / Formula weight: 518.563 / Formal charge: 0
Others

5m4m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M4M
History
Create componentOct 19, 2016
Initial releaseFeb 22, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

CACTVS 3.385CN(Cc1ccc2nccnc2c1)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(O)cc5O
OpenEye OEToolkits 2.0.6CN(Cc1ccc2c(c1)nccn2)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(cc5O)O

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc2nccnc2c1)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(O)cc5O
OpenEye OEToolkits 2.0.6CN(Cc1ccc2c(c1)nccn2)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(cc5O)O

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InChI

InChI 1.03InChI=1S/C31H26N4O4/c1-34(19-22-7-14-27-28(17-22)33-16-15-32-27)30(38)23-8-10-24(11-9-23)35(20-21-5-3-2-4-6-21)31(39)26-13-12-25(36)18-29(26)37/h2-18,36-37H,19-20H2,1H3

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InChIKey

InChI 1.03ZFKNKAYLMPNXQG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5m4m:
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

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