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- ChemComp-DJO: (phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: DJO
NameName: (phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
Synonyms: Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate

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Chemical information

Composition
Formula: C17H17NO3 / Number of atoms: 38 / Formula weight: 283.322 / Formal charge: 0
Others

6kl5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KL5
History
Create componentAug 2, 2019
Initial releaseMar 25, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2c3ccccc3CC2CO

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2CO

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InChI

InChI 1.03InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2/t15-/m0/s1

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InChIKey

InChI 1.03QSMOQTIGILELKY-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-6kl5:
Structure of The N-terminal domain of Middle East respiratory syndrome coronavirus Nucleocapsid Protein complexed with Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate

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