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- ChemComp-X6Q: (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: X6Q
NameName: (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid

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Chemical information

Composition
Formula: C24H21NO7 / Number of atoms: 53 / Formula weight: 435.426 / Formal charge: 0
Others

8sqg

Type: non-polymer / PDB classification: HETAIN / Three letter code: X6Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SQG
History
Create componentJun 2, 2023
Initial releaseJan 3, 2024
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

ACDLabs 12.01O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O
CACTVS 3.385CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O
OpenEye OEToolkits 2.0.7CNC(=O)COc1cc(cc(c1)C(=O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O
OpenEye OEToolkits 2.0.7CNC(=O)COc1cc(cc(c1)C(=O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O

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InChI

InChI 1.06InChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)

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InChIKey

InChI 1.06MQPAJUHCROZLSV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
OpenEye OEToolkits 2.0.74-[3-carboxy-5-[2-(methylamino)-2-oxidanylidene-ethoxy]phenyl]-2-phenylmethoxy-benzoic acid

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PDB entries

Showing all 1 items

PDB-8sqg:
OXA-48 bound to inhibitor CDD-2801

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