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- ChemComp-OV8: [(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(aminomethyl)-1,2,3-triazol-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OV8
NameName: [(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

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Chemical information

Composition
Formula: C18H34N6O7S / Number of atoms: 66 / Formula weight: 478.564 / Formal charge: 0
Others

6ykn

Type: non-polymer / PDB classification: HETAIN / Three letter code: OV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKN
History
Create componentApr 6, 2020
Initial releaseDec 2, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CN)nn2)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CN)O)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CN)nn2)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CN)O)O)N

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InChI

InChI 1.03InChI=1S/C18H34N6O7S/c1-11(2)6-14(20)18(27)22-32(28,29)31-10-15-17(26)16(25)12(9-30-15)4-3-5-24-8-13(7-19)21-23-24/h8,11-12,14-17,25-26H,3-7,9-10,19-20H2,1-2H3,(H,22,27)/t12-,14+,15-,16+,17-/m1/s1

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InChIKey

InChI 1.03CBXGRYCGMRFRFP-LMLQULGWSA-N

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PDB entries

Showing all 1 items

PDB-6ykn:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11b

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