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- ChemComp-W8T: (2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: W8T
NameName: (2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid

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Chemical information

Composition
Formula: C18H19NO3 / Number of atoms: 41 / Formula weight: 297.348 / Formal charge: 0
Others

7g0h

Type: non-polymer / PDB classification: HETAIN / Three letter code: W8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G0H
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1
CACTVS 3.385OC(=O)[CH]1CCN([CH]1COc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCC(C2COc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CC[C@@H]([C@@H]2COc3ccccc3)C(=O)O

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InChI

InChI 1.06InChI=1S/C18H19NO3/c20-18(21)16-11-12-19(14-7-3-1-4-8-14)17(16)13-22-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17-/m0/s1

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InChIKey

InChI 1.06ZUZAMWXPEJPXLO-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R},3~{S})-2-(phenoxymethyl)-1-phenyl-pyrrolidine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g0h:
Crystal Structure of human FABP4 in complex with (2R,3R)-2-(phenoxymethyl)-1-phenyl-pyrrolidine-3-carboxylic acid, i.e. SMILES C1C[C@H]([C@@H](N1c1ccccc1)COc1ccccc1)C(=O)O with IC50=0.168 microM

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