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- ChemComp-346: (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 346
NameName: (R)-(4-carbamimidoyl-phenylamino)-[5-ethoxy-2-fluoro-3-[(R)-tetrahydro-furan-3-yloxy]-phenyl]-acetic acid
Synonyms: (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACID

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Chemical information

Composition
Formula: C21H24FN3O5 / Number of atoms: 54 / Formula weight: 417.431 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 346
History
Create componentAug 11, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 10.04O=C(O)C(c2c(F)c(OC1CCOC1)cc(OCC)c2)Nc3ccc(C(=[N@H])N)cc3
CACTVS 3.341CCOc1cc(O[CH]2CCOC2)c(F)c(c1)[CH](Nc3ccc(cc3)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OC3CCOC3)OCC)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc3ccc(cc3)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)O[C@@H]3CCOC3)OCC)C(=O)O)/N

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InChI

InChI 1.03InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1

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InChIKey

InChI 1.03PGYOHIAQCFZQDK-AUUYWEPGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-[(4-carbamimidoylphenyl)amino]{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl}ethanoic acid
OpenEye OEToolkits 1.5.0(2R)-2-[(4-carbamimidoylphenyl)amino]-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxy-phenyl]ethanoic acid

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