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- ChemComp-Q21: (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q21
NameName: (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide

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Chemical information

Composition
Formula: C25H19N3O3 / Number of atoms: 50 / Formula weight: 409.437 / Formal charge: 0
Others

4ixh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IXH
History
Create componentJan 28, 2013
Initial releaseApr 3, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / 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(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4ccccc4ccc5)C
CACTVS 3.370C[CH](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5
OpenEye OEToolkits 1.7.6CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5

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SMILES CANONICAL

CACTVS 3.370C[C@H](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5

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InChI

InChI 1.03InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1

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InChIKey

InChI 1.03QCNXGTHMVPSAAC-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
OpenEye OEToolkits 1.7.6(2S)-2-naphthalen-1-yloxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

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PDB entries

Showing all 3 items

PDB-4ixh:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Cryptosporidium parvum

PDB-4my8:
Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor Q21

PDB-5upy:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Listeria Monocytogenes in the complex with IMP and Q21

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