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- ChemComp-K93: 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4... -

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Basic information

EntryDatabase: PDB chemical components / ID: K93
NameName: 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one

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Chemical information

Composition
Formula: C20H24LuN5O4 / Number of atoms: 54 / Formula weight: 573.403 / Formal charge: 0
Others

7zu8

Type: non-polymer / PDB classification: HETAIN / Three letter code: K93 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZU8
History
Create componentMay 23, 2022
Initial releaseAug 10, 2022
Modify descriptorAug 22, 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

CACTVS 3.385OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1
OpenEye OEToolkits 2.0.7C1C[N]23CC[N]4([Lu]256([N]7=C(C3)C=CC=C7C(=O5)O)[N]8=C(C=CC=C8C4)C(=O)O6)CCN1

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1
OpenEye OEToolkits 2.0.7C1C[N]23CC[N]4([Lu]256([N]7=C(C3)C=CC=C7C(=O5)O)[N]8=C(C=CC=C8C4)C(=O)O6)CCN1

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InChI

InChI 1.06InChI=1S/C20H25N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+1/p-1

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InChIKey

InChI 1.06ZJNYWMGNALTZQP-UHFFFAOYSA-M

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PDB entries

Showing all 1 items

PDB-7zu8:
Crystal Structure of the zymogen form of the glutamic-class prolyl-endopeptidase neprosin at 2.05 A resolution in presence of the crystallophore Lu-Xo4.

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