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- ChemComp-5Y1: (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Y1
NameName: (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione

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Chemical information

Composition
Formula: C23H23N3O5 / Number of atoms: 54 / Formula weight: 421.446 / Formal charge: 0
Others

7rkp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5Y1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RKP
History
Create componentJul 27, 2021
Initial releaseJul 27, 2022
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=C1NCCc2cc(ccc2)OCCCCOc2cccc(c2)C=2N=C1C(O)C(=O)N=2
CACTVS 3.385O[CH]1C(=O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c4)c3
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCCCCOc3cccc(c3)C4=NC(=O)C(C(=N4)C(=O)NCC2)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C(=O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c4)c3
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCCCCOc3cccc(c3)C4=NC(=O)C(C(=N4)C(=O)NCC2)O

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InChI

InChI 1.03InChI=1S/C23H23N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h3-8,13-14,20,27H,1-2,9-12H2,(H,24,28)

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InChIKey

InChI 1.03HUEWTLLMWLXBIR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7rkp:
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with cyclic compound SJ001034733

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