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- ChemComp-L9E: N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9E
NameName: N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-N-methyl-benzamide
Synonyms: (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide

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Chemical information

Composition
Formula: C21H25FN4O2 / Number of atoms: 53 / Formula weight: 384.447 / Formal charge: 0
Others

8a7n

Type: non-polymer / PDB classification: HETAIN / Three letter code: L9E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A7N
History
Create componentJun 27, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 5, 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

CACTVS 3.385CN(CCCN)C(=O)c1cccc(N[CH]2CCN(C2=O)c3ccccc3F)c1
OpenEye OEToolkits 2.0.7CN(CCCN)C(=O)c1cccc(c1)NC2CCN(C2=O)c3ccccc3F

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SMILES CANONICAL

CACTVS 3.385CN(CCCN)C(=O)c1cccc(N[C@H]2CCN(C2=O)c3ccccc3F)c1
OpenEye OEToolkits 2.0.7CN(CCCN)C(=O)c1cccc(c1)N[C@H]2CCN(C2=O)c3ccccc3F

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InChI

InChI 1.06InChI=1S/C21H25FN4O2/c1-25(12-5-11-23)20(27)15-6-4-7-16(14-15)24-18-10-13-26(21(18)28)19-9-3-2-8-17(19)22/h2-4,6-9,14,18,24H,5,10-13,23H2,1H3/t18-/m0/s1

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InChIKey

InChI 1.06FKBZAUSZYONVAZ-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-8a7n:
Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125)

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