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- ChemComp-TL1: 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL -

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Basic information

EntryDatabase: PDB chemical components / ID: TL1
NameName: 2,5-bis-O-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-D-glucitol
Synonyms: 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL

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Chemical information

Composition
Formula: C20H22N4O4 / Number of atoms: 50 / Formula weight: 382.413 / Formal charge: 0
Others

1y59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TL1 / Model coordinates PDB-ID: 1Y59
History
Create componentDec 8, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O(c1cc(C(=[N@H])N)ccc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4OC3
CACTVS 3.341NC(=N)c1cccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC2COC3C2OCC3Oc4cccc(c4)C(=N)N)C(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1cccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Oc4cccc(c4)C(=N)N)C(=N)N

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InChI

InChI 1.03InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

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InChIKey

InChI 1.03IBIUTOFGXGGVKQ-XMTFNYHQSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,4:3,6-dianhydro-2,5-bis-O-(3-carbamimidoylphenyl)-D-glucitol
OpenEye OEToolkits 1.5.03-[[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[4,5-b]furan-3-yl]oxy]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-1y59:
Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant

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