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- ChemComp-C9I: (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthale... -

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Basic information

EntryDatabase: PDB chemical components / ID: C9I
NameName: (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide

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Chemical information

Composition
Formula: C23H23N5O3 / Number of atoms: 54 / Formula weight: 417.46 / Formal charge: 0
Others

7qi0

Type: non-polymer / PDB classification: HETAIN / Three letter code: C9I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QI0
History
Create componentDec 14, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 23, 2022
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

CACTVS 3.385CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4ccc(nc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cn1)N2C[C@@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc4)\N

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InChI

InChI 1.06InChI=1S/C23H23N5O3/c1-2-18(17-9-5-7-14-6-3-4-8-16(14)17)27-22(29)20-13-28(23(30)31-20)15-10-11-19(21(24)25)26-12-15/h3-12,18,20H,2,13H2,1H3,(H3,24,25)(H,27,29)/t18-,20+/m0/s1

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InChIKey

InChI 1.06QAGBDIKHIHPMIP-AZUAARDMSA-N

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PDB entries

Showing all 1 items

PDB-7qi0:
Crystal structure of KLK6 in complex with compound DKFZ918

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