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- ChemComp-5GI: ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5GI
NameName: ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C22H25FN4O5 / Number of atoms: 57 / Formula weight: 444.456 / Formal charge: 0
Others

5gso

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GSO
History
Create componentAug 25, 2016
Initial releaseMay 31, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 3.385Cc1onc(c1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)N[CH](C[CH]3CCCNC3=O)C=O
OpenEye OEToolkits 2.0.5Cc1cc(no1)C(=O)NC(Cc2ccc(cc2)F)C(=O)NC(CC3CCCNC3=O)C=O

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SMILES CANONICAL

CACTVS 3.385Cc1onc(c1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O
OpenEye OEToolkits 2.0.5Cc1cc(no1)C(=O)N[C@@H](Cc2ccc(cc2)F)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O

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InChI

InChI 1.03InChI=1S/C22H25FN4O5/c1-13-9-19(27-32-13)22(31)26-18(10-14-4-6-16(23)7-5-14)21(30)25-17(12-28)11-15-3-2-8-24-20(15)29/h4-7,9,12,15,17-18H,2-3,8,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,31)/t15-,17-,18-/m0/s1

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InChIKey

InChI 1.03WADSSBASHJFVSS-SZMVWBNQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

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PDB entries

Showing all 2 items

PDB-5gso:
Crystal Structures of EV71 3C Protease in complex with NK-1.8k

PDB-5gsw:
Crystal structure of EV71 3C in complex with N69S 1.8k

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