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- ChemComp-UJ5: 2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: UJ5
NameName: 2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid

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Chemical information

Composition
Formula: C19H20N2O3 / Number of atoms: 44 / Formula weight: 324.374 / Formal charge: 0
Others

7nm2

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NM2
History
Create componentFeb 23, 2021
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)C(c2[nH]c3cc(ccc3n2)C(=O)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)[C@@H](c2[nH]c3cc(ccc3n2)C(=O)O)OC

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InChI

InChI 1.03InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1

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InChIKey

InChI 1.03PVZNGPPPFPTWEL-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-7nm2:
Solution structure of MLKL executioner domain in complex with a fragment

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