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- ChemComp-R8U: Zoliflodacin -

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Basic information

EntryDatabase: PDB chemical components / ID: R8U
NameName: Zoliflodacin
Synonyms: (4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}. ...Synonyms: (4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

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Chemical information

Composition
Formula: C22H22FN5O7 / Number of atoms: 57 / Formula weight: 487.438 / Formal charge: 0
Others

8bp2

Type: non-polymer / PDB classification: HETAIN / Three letter code: R8U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BP2
History
Create componentNov 26, 2022
Initial releaseFeb 8, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / 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 3.385C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc5c(onc5N6[CH](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O
OpenEye OEToolkits 3.1.0.0CC1CN2c3c(cc4c(c3F)onc4N5C(COC5=O)C)CC6(C2C(O1)C)C(=O)NC(=O)NC6=O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(onc5N6[C@@H](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O
OpenEye OEToolkits 3.1.0.0C[C@@H]1CN2c3c(cc4c(c3F)onc4N5[C@H](COC5=O)C)CC6([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC6=O

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InChI

InChI 1.06InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1

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InChIKey

InChI 1.06ZSWMIFNWDQEXDT-ZESJGQACSA-N

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PDB entries

Showing all 1 items

PDB-8bp2:
2.8A STRUCTURE OF ZOLIFLODACIN WITH S.AUREUS DNA GYRASE AND DNA

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