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- ChemComp-MWX: Fradafiban -

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Basic information

EntryDatabase: PDB chemical components / ID: MWX
NameName: Fradafiban
Synonyms: [(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid

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Chemical information

Composition
Formula: C20H21N3O4 / Number of atoms: 48 / Formula weight: 367.398 / Formal charge: 0
Others

7ue0

Type: non-polymer / PDB classification: HETAIN / Three letter code: MWX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UE0
History
Create componentMar 21, 2022
Initial releaseAug 17, 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

ACDLabs 12.01N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O)C(=O)N1
CACTVS 3.385NC(=N)c1ccc(cc1)c2ccc(OC[CH]3C[CH](CC(O)=O)C(=O)N3)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)O)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(cc1)c2ccc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)c2ccc(cc2)OC[C@@H]3C[C@H](C(=O)N3)CC(=O)O)/N

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InChI

InChI 1.03InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1

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InChIKey

InChI 1.03IKZACQMAVUIGPY-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid
OpenEye OEToolkits 2.0.72-[(3~{S},5~{S})-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxidanylidene-pyrrolidin-3-yl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-7ue0:
Integrin alpha IIB beta3 complex with fradafiban

PDB-7ufh:
Integrin alpha IIB beta3 complex with fradafiban (Mn/Ca)

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