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- ChemComp-S0Q: 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: S0Q
NameName: 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
Synonyms: 2-[(3S)-6-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C17H20BN3O7 / Number of atoms: 48 / Formula weight: 389.168 / Formal charge: 0
Others

7au8

Type: non-polymer / PDB classification: HETAIN / Three letter code: S0Q / Model coordinates PDB-ID: 7AU8
History
Create componentNov 4, 2020
Initial releaseAug 11, 2021
Modify nameMar 16, 2022
External linksUniChem / ChemSpider / 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 3.385CN1CCN(CC1=O)C(=O)CNC(=O)c2ccc3[CH](CC(O)=O)OB(O)c3c2
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2C(O1)CC(=O)O)C(=O)NCC(=O)N3CCN(C(=O)C3)C)O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1=O)C(=O)CNC(=O)c2ccc3[C@H](CC(O)=O)OB(O)c3c2
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2[C@@H](O1)CC(=O)O)C(=O)NCC(=O)N3CCN(C(=O)C3)C)O

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InChI

InChI 1.03InChI=1S/C17H20BN3O7/c1-20-4-5-21(9-15(20)23)14(22)8-19-17(26)10-2-3-11-12(6-10)18(27)28-13(11)7-16(24)25/h2-3,6,13,27H,4-5,7-9H2,1H3,(H,19,26)(H,24,25)/t13-/m0/s1

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InChIKey

InChI 1.03WBGRQHYZWFAHOW-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-7au8:
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 13)

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