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- ChemComp-7E5: (2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7E5
NameName: (2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid

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Chemical information

Composition
Formula: C12H13NO5 / Number of atoms: 31 / Formula weight: 251.235 / Formal charge: 0
Others

5m2v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 700000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M2V
History
Create componentOct 14, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / ZINC / 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)Oc2ccccc2C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)OC2CC(NC2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1C[C@H](CN1)Oc2ccccc2C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)O[C@@H]2C[C@H](NC2)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H13NO5/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1

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InChIKey

InChI 1.03XHABYXGKUZQAIW-APPZFPTMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5m2v:
Structure of GluK1 ligand-binding domain (S1S2) in complex with (2S,4R)-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid at 3.18 A resolution

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