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- ChemComp-XZC: 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: XZC
NameName: 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(3-methoxyphenyl)phenyl]propanamide

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Chemical information

Composition
Formula: C23H23BNO5 / Number of atoms: 53 / Formula weight: 404.243 / Formal charge: -1
Others

8t1r

Type: non-polymer / PDB classification: HETAIN / Three letter code: XZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T1R
History
Create componentJun 9, 2023
Initial releaseNov 8, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cccc(c1)c2cccc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2
OpenEye OEToolkits 2.0.7[B-]1(c2c(cccc2CCC(=O)Nc3cccc(c3)c4cccc(c4)OC)CO1)(O)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2cccc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2
OpenEye OEToolkits 2.0.7[B-]1(c2c(cccc2CCC(=O)Nc3cccc(c3)c4cccc(c4)OC)CO1)(O)O

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InChI

InChI 1.06InChI=1S/C23H23BNO5/c1-29-21-10-4-7-18(14-21)17-6-3-9-20(13-17)25-22(26)12-11-16-5-2-8-19-15-30-24(27,28)23(16)19/h2-10,13-14,27-28H,11-12,15H2,1H3,(H,25,26)/q-1

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InChIKey

InChI 1.06LRDSFIWPZRLGRJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8t1r:
Crystal structure of human CPSF73 catalytic segment in complex with compound 2

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