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- ChemComp-ZSY: N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZSY
NameName: N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C19H17N3O3 / Number of atoms: 42 / Formula weight: 335.357 / Formal charge: 0
Others

5sat

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZSY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SAT
History
Create componentMay 28, 2021
Initial releaseSep 1, 2021
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(c1ccc(nc1O)c1ccco1)N(Cc1ccccn1)C1CC1
CACTVS 3.385Oc1nc(ccc1C(=O)N(Cc2ccccn2)C3CC3)c4occc4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(C2CC2)C(=O)c3ccc(nc3O)c4ccco4

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SMILES CANONICAL

CACTVS 3.385Oc1nc(ccc1C(=O)N(Cc2ccccn2)C3CC3)c4occc4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(C2CC2)C(=O)c3ccc(nc3O)c4ccco4

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InChI

InChI 1.03InChI=1S/C19H17N3O3/c23-18-15(8-9-16(21-18)17-5-3-11-25-17)19(24)22(14-6-7-14)12-13-4-1-2-10-20-13/h1-5,8-11,14H,6-7,12H2,(H,21,23)

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InChIKey

InChI 1.03VTYIZPVGHMMFAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-cyclopropyl-6-(furan-2-yl)-2-oxidanyl-~{N}-(pyridin-2-ylmethyl)pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sat:
Endothiapepsin in complex with compound FU66-1

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