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- ChemComp-S08: 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: S08
NameName: 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
Synonyms: 2-[(3S)-6-[[(1R)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C18H17BN2O6 / Number of atoms: 44 / Formula weight: 368.148 / Formal charge: 0
Others

7au1

Type: non-polymer / PDB classification: HETAIN / Three letter code: S08 / Model coordinates PDB-ID: 7AU1
History
Create componentNov 4, 2020
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / 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 3.385NC(=O)[CH](NC(=O)c1ccc2[CH](CC(O)=O)OB(O)c2c1)c3ccccc3
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2C(O1)CC(=O)O)C(=O)NC(c3ccccc3)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@H](NC(=O)c1ccc2[C@H](CC(O)=O)OB(O)c2c1)c3ccccc3
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2[C@@H](O1)CC(=O)O)C(=O)N[C@H](c3ccccc3)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C18H17BN2O6/c20-17(24)16(10-4-2-1-3-5-10)21-18(25)11-6-7-12-13(8-11)19(26)27-14(12)9-15(22)23/h1-8,14,16,26H,9H2,(H2,20,24)(H,21,25)(H,22,23)/t14-,16+/m0/s1

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InChIKey

InChI 1.03IKQIDNCBKATNDV-GOEBONIOSA-N

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PDB entries

Showing all 1 items

PDB-7au1:
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12)

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