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- ChemComp-0I2: (4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxep... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0I2
NameName: (4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide

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Chemical information

Composition
Formula: C19H23N3O2S / Number of atoms: 48 / Formula weight: 357.47 / Formal charge: 0
Others

7ors

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0I2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ORS
History
Create componentJun 7, 2021
Initial releaseJun 22, 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 3.385NC(=N)c1sc(CNC(=O)[CH]2CCCOCC2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)C3CCCOCC3)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1sc(CNC(=O)[C@H]2CCCOCC2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(c(s1)CNC(=O)[C@H]2CCCOCC2)c3ccccc3)/N

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InChI

InChI 1.03InChI=1S/C19H23N3O2S/c20-18(21)16-11-15(13-5-2-1-3-6-13)17(25-16)12-22-19(23)14-7-4-9-24-10-8-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,20,21)(H,22,23)/t14-/m0/s1

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InChIKey

InChI 1.03PNAIELPBQAVLCK-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-7ors:
Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ147

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