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- ChemComp-B9U: (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: B9U
NameName: (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide

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Chemical information

Composition
Formula: C16H22N2O3 / Number of atoms: 43 / Formula weight: 290.357 / Formal charge: 0
Others

6j84

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B9U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J84
History
Create componentJan 29, 2019
Initial releaseAug 7, 2019
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 12.01c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO
CACTVS 3.385CC(C)[CH](O)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)O

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InChI

InChI 1.03InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1

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InChIKey

InChI 1.03DXJFYGFPQOYURY-WFASDCNBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-6j84:
Crystal structure of TleB with hydroxyl analog

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