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- ChemComp-B9R: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-val... -

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Basic information

EntryDatabase: PDB chemical components / ID: B9R
NameName: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide

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Chemical information

Composition
Formula: C17H25N3O2 / Number of atoms: 47 / Formula weight: 303.399 / Formal charge: 0
Others

6j83

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J83
History
Create componentJan 29, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / 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

ACDLabs 12.01N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C
CACTVS 3.385CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](C(C)C)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)NC

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InChI

InChI 1.03InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1

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InChIKey

InChI 1.03OQYFURUBPANIIX-BBRMVZONSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6j83:
Crystal structure of TleB with NMVT

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