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- ChemComp-LDL: 4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: LDL
NameName: 4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]methyl]benzohydrazide

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Chemical information

Composition
Formula: C19H20N8O / Number of atoms: 48 / Formula weight: 376.415 / Formal charge: 0
Others

8a8z

Type: non-polymer / PDB classification: HETAIN / Three letter code: LDL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A8Z
History
Create componentJul 1, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 25, 2023
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 3.385NNC(=O)c1ccc(Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)C(=O)NN

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SMILES CANONICAL

CACTVS 3.385NNC(=O)c1ccc(Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)C(=O)NN

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InChI

InChI 1.06InChI=1S/C19H20N8O/c20-24-18(28)15-3-1-13(2-4-15)11-27-12-17(25-26-27)14-5-7-16(8-6-14)23-19-21-9-10-22-19/h1-8,12H,9-11,20H2,(H,24,28)(H2,21,22,23)

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InChIKey

InChI 1.06FNWSHZHKFUFPQJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8a8z:
Crystal structure of Danio rerio HDAC6 CD2 in complex with in situ enzymatically hydrolyzed DFMO-based ITF5924

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