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- ChemComp-QTW: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: QTW
NameName: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phenylcarbonyliminomethyl]-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: C25H38N6O8S / Number of atoms: 78 / Formula weight: 582.67 / Formal charge: 0
Others

7a0p

Type: non-polymer / PDB classification: HETAIN / Three letter code: QTW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A0P
History
Create componentAug 10, 2020
Other modificationAug 21, 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(CNC(=O)c3ccccc3)nn2)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNC(=O)c3ccccc3)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(CNC(=O)c3ccccc3)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)CNC(=O)c3ccccc3)O)O)N

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InChI

InChI 1.03InChI=1S/C25H38N6O8S/c1-16(2)11-20(26)25(35)29-40(36,37)39-15-21-23(33)22(32)18(14-38-21)9-6-10-31-13-19(28-30-31)12-27-24(34)17-7-4-3-5-8-17/h3-5,7-8,13,16,18,20-23,32-33H,6,9-12,14-15,26H2,1-2H3,(H,27,34)(H,29,35)/t18-,20+,21-,22+,23-/m1/s1

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InChIKey

InChI 1.03DTPWNCFCVLJKIS-ZADIZFFCSA-N

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PDB entries

Showing all 1 items

PDB-7a0p:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11i

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