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- ChemComp-OVW: [(2~{R},3~{S},4~{S},5~{R})-5-[3-(4-octyl-1,2,3-triazol-1-yl)propy... -

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Basic information

EntryDatabase: PDB chemical components / ID: OVW
NameName: [(2~{R},3~{S},4~{S},5~{R})-5-[3-(4-octyl-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: C25H47N5O7S / Number of atoms: 85 / Formula weight: 561.735 / Formal charge: 0
Others

6ykq

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKQ
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 3.385CCCCCCCCc1cn(CCC[CH]2CO[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(C)C)[CH](O)[CH]2O)nn1
OpenEye OEToolkits 2.0.7CCCCCCCCc1cn(nn1)CCCC2COC(C(C2O)O)COS(=O)(=O)NC(=O)C(CC(C)C)N

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCc1cn(CCC[C@@H]2CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]2O)nn1
OpenEye OEToolkits 2.0.7CCCCCCCCc1cn(nn1)CCC[C@@H]2CO[C@@H]([C@H]([C@H]2O)O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N

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InChI

InChI 1.03InChI=1S/C25H47N5O7S/c1-4-5-6-7-8-9-12-20-15-30(29-27-20)13-10-11-19-16-36-22(24(32)23(19)31)17-37-38(34,35)28-25(33)21(26)14-18(2)3/h15,18-19,21-24,31-32H,4-14,16-17,26H2,1-3H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1

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InChIKey

InChI 1.03KJHVCACMAXYEPW-MENZVKOBSA-N

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PDB entries

Showing all 1 items

PDB-6ykq:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11c

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