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- ChemComp-K9Q: (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9Q
NameName: (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C20H25N3O2 / Number of atoms: 50 / Formula weight: 339.431 / Formal charge: 0
Others

6rn6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RN6
History
Create componentMay 8, 2019
Initial releaseAug 28, 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

CACTVS 3.385NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CC(CN)NC(=O)C3CC(CN3)O

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SMILES CANONICAL

CACTVS 3.385NC[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3C[C@@H](O)CN3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C[C@@H](CN)NC(=O)[C@@H]3C[C@H](CN3)O

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InChI

InChI 1.03InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1

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InChIKey

InChI 1.03WUFQVJYTXQDLCX-OTWHNJEPSA-N

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PDB entries

Showing all 1 items

PDB-6rn6:
DPP1 in complex with inhibitor

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