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- ChemComp-LNV: 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: LNV
NameName: 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid
Synonyms: 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid;
Commentinhibitor*YM

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Chemical information

Composition
Formula: C13H22N4O7 / Number of atoms: 46 / Formula weight: 346.336 / Formal charge: 0
Others

3ti3

Type: D-saccharide / PDB classification: ATOMS / Three letter code: LNV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TI3
History
Create componentSep 1, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / Nikkaji / 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 12.01O=C(O)C=1OC(C(OC)C(O)CO)C(NC(=O)C)C(C=1)NC(=[N@H])N
CACTVS 3.370CO[CH]([CH](O)CO)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C=C(OC1C(C(CO)O)OC)C(=O)O)NC(=N)N

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SMILES CANONICAL

CACTVS 3.370CO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1

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InChIKey

InChI 1.03QNRRHYPPQFELSF-CNYIRLTGSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid
OpenEye OEToolkits 1.7.2(2R,3R,4S)-3-acetamido-4-carbamimidamido-2-[(1R,2R)-1-methoxy-2,3-bis(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carboxyli

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PDB entries

Showing all 7 items

3ti3

3ti8

3tia

4hzw

4mwu

4mwy

4qn6

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