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- ChemComp-R38: (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: R38
NameName: (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid

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Chemical information

Composition
Formula: C15H18N2O3S / Number of atoms: 39 / Formula weight: 306.38 / Formal charge: 0
Others

5n4s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R38 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N4S
History
Create componentFeb 12, 2017
Initial releaseMay 17, 2017
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13-/m1/s1

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InChIKey

InChI 1.03ZOUTYVWHWSUKPL-NOZJJQNGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-5n4s:
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3)

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