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- ChemComp-D9S: 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: D9S
NameName: 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide

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Chemical information

Composition
Formula: C23H29N5O2S / Number of atoms: 60 / Formula weight: 439.574 / Formal charge: 0
Others

5qbn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D9S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QBN
History
Create componentOct 23, 2017
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / 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 12.01c1cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs4)=O)C
CACTVS 3.385CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
OpenEye OEToolkits 2.0.6CN(Cc1ccccc1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4

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SMILES CANONICAL

CACTVS 3.385CN(Cc1onc(C[C@H]2CNCC[C@H]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
OpenEye OEToolkits 2.0.6CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CNCC[C@H]3CC(=O)Nc4nccs4

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InChI

InChI 1.03InChI=1S/C23H29N5O2S/c1-28(15-17-5-3-2-4-6-17)16-21-13-20(27-30-21)11-19-14-24-8-7-18(19)12-22(29)26-23-25-9-10-31-23/h2-6,9-10,13,18-19,24H,7-8,11-12,14-16H2,1H3,(H,25,26,29)/t18-,19-/m0/s1

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InChIKey

InChI 1.03UCRRMFAAQQXDGH-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.62-[(3~{R},4~{S})-3-[[5-[[methyl-(phenylmethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5qbn:
Crystal structure of Endothiapepsin-NAT14-350193 complex

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