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- ChemComp-Y3C: (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3C
NameName: (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid

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Chemical information

Composition
Formula: C22H23N3O5 / Number of atoms: 53 / Formula weight: 409.435 / Formal charge: 0
Others

8r5c

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y3C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8R5C
History
Create componentNov 16, 2023
Initial releaseJan 17, 2024
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 3.385NC(=O)CC[CH](NC(=O)[CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O

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SMILES CANONICAL

CACTVS 3.385NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O

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InChI

InChI 1.06InChI=1S/C22H23N3O5/c23-19(26)11-10-17(22(29)30)24-20(27)18(12-14-6-2-1-3-7-14)25-13-15-8-4-5-9-16(15)21(25)28/h1-9,17-18H,10-13H2,(H2,23,26)(H,24,27)(H,29,30)/t17-,18-/m0/s1

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InChIKey

InChI 1.06HSTLLKBRGCBKBS-ROUUACIJSA-N

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PDB entries

Showing all 1 items

PDB-8r5c:
Crystal structure of human TRIM7 PRYSPRY domain bound to (2-(1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-L-glutamine

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