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- ChemComp-TJ5: (2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: TJ5
NameName: (2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid

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Chemical information

Composition
Formula: C18H17NO4 / Number of atoms: 40 / Formula weight: 311.332 / Formal charge: 0
Others

7bcs

Type: non-polymer / PDB classification: HETAIN / Three letter code: TJ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BCS
History
Create componentDec 22, 2020
Initial releaseSep 22, 2021
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 3.385OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1C[C@@H](CN1)OC(=O)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C(=O)O[C@H]3C[C@H](NC3)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m0/s1

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InChIKey

InChI 1.03GCIZCIZLSHSWDS-HOTGVXAUSA-N

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PDB entries

Showing all 1 items

PDB-7bcs:
ASCT2 in the presence of the inhibitor Lc-BPE (position "down") in the outward-open conformation.

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