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- ChemComp-W89: 2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: W89
NameName: 2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

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Chemical information

Composition
Formula: C27H26N4O3 / Number of atoms: 60 / Formula weight: 454.52 / Formal charge: 0
Others

8qng

Type: non-polymer / PDB classification: HETAIN / Three letter code: W89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QNG
History
Create componentSep 27, 2023
Initial releaseNov 22, 2023
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

CACTVS 3.385O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NC(C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=N[C@@H](C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5

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InChI

InChI 1.06InChI=1S/C27H26N4O3/c32-26(21-11-5-4-10-20(21)18-31-14-16-34-17-15-31)30-25-27(33)28-23-13-7-6-12-22(23)24(29-25)19-8-2-1-3-9-19/h1-13,25H,14-18H2,(H,28,33)(H,30,32)/t25-/m1/s1

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InChIKey

InChI 1.06NBCFKFUKUXVZQS-RUZDIDTESA-N

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PDB entries

Showing all 1 items

PDB-8qng:
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine HTS hit compound 1)

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