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- ChemComp-OVT: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(2-phenyleth... -

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Basic information

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

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Chemical information

Composition
Formula: C25H39N5O7S / Number of atoms: 77 / Formula weight: 553.671 / Formal charge: 0
Others

6yks

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKS
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(CCc3ccccc3)nn2)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CCc3ccccc3)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(CCc3ccccc3)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)CCc3ccccc3)O)O)N

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InChI

InChI 1.03InChI=1S/C25H39N5O7S/c1-17(2)13-21(26)25(33)28-38(34,35)37-16-22-24(32)23(31)19(15-36-22)9-6-12-30-14-20(27-29-30)11-10-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,31-32H,6,9-13,15-16,26H2,1-2H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1

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InChIKey

InChI 1.03OGPNUIVQHZNEJO-MENZVKOBSA-N

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PDB entries

Showing all 1 items

PDB-6yks:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11d

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