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

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Basic information

EntryDatabase: PDB chemical components / ID: OVB
NameName: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[4-(trifluoromethyloxy)phenyl]-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: C24H34F3N5O8S / Number of atoms: 75 / Formula weight: 609.616 / Formal charge: 0
Others

6yku

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKU
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(nn2)c3ccc(OC(F)(F)F)cc3)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)c3ccc(cc3)OC(F)(F)F)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(nn2)c3ccc(OC(F)(F)F)cc3)[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)c3ccc(cc3)OC(F)(F)F)O)O)N

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InChI

InChI 1.03InChI=1S/C24H34F3N5O8S/c1-14(2)10-18(28)23(35)30-41(36,37)39-13-20-22(34)21(33)16(12-38-20)4-3-9-32-11-19(29-31-32)15-5-7-17(8-6-15)40-24(25,26)27/h5-8,11,14,16,18,20-22,33-34H,3-4,9-10,12-13,28H2,1-2H3,(H,30,35)/t16-,18+,20-,21+,22-/m1/s1

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InChIKey

InChI 1.03RYNRVLDROIFGBF-RCUFNAHASA-N

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PDB entries

Showing all 1 items

PDB-6yku:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11f

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