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- ChemComp-UTO: 6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: UTO
NameName: 6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide

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Chemical information

Composition
Formula: C13H12N8O / Number of atoms: 34 / Formula weight: 296.287 / Formal charge: 0
Others

8cj7

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CJ7
History
Create componentFeb 13, 2023
Modify linking typeFeb 13, 2023
Initial releaseOct 18, 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(Cn2nnc(n2)c3ccccn3)nc1
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2nnn(n2)Cc3ccc(cn3)C(=O)NN

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SMILES CANONICAL

CACTVS 3.385NNC(=O)c1ccc(Cn2nnc(n2)c3ccccn3)nc1
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2nnn(n2)Cc3ccc(cn3)C(=O)NN

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InChI

InChI 1.06InChI=1S/C13H12N8O/c14-17-13(22)9-4-5-10(16-7-9)8-21-19-12(18-20-21)11-3-1-2-6-15-11/h1-7H,8,14H2,(H,17,22)

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InChIKey

InChI 1.06IWWAKCDINOGSFB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cj7:
HDAC6 selective degraded (difluoromethyl)-1,3,4-oxadiazole substrate inhibitor

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