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- ChemComp-Z3J: 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]o... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z3J
NameName: 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide

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Chemical information

Composition
Formula: C23H24N2O5 / Number of atoms: 54 / Formula weight: 408.447 / Formal charge: 0
Others

7m7v

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M7V
History
Create componentApr 8, 2021
Initial releaseFeb 16, 2022
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01CNC(=O)c1c2c(oc1c1ccc(O)cc1)ccc(O)c2CN1CCC2(C1)COC2
CACTVS 3.385CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7CNC(=O)c1c2c(ccc(c2CN3CCC4(C3)COC4)O)oc1c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7CNC(=O)c1c2c(ccc(c2CN3CCC4(C3)COC4)O)oc1c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(10-25-9-8-23(11-25)12-29-13-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28)

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InChIKey

InChI 1.03VXMQXQJRVCOGAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.72-(4-hydroxyphenyl)-~{N}-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-5-oxidanyl-1-benzofuran-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7m7v:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6

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