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- ChemComp-FX5: 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: FX5
NameName: 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol

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Chemical information

Composition
Formula: C14H18N5O / Number of atoms: 38 / Formula weight: 272.326 / Formal charge: 1
Others

6haz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HAZ
History
Create componentAug 10, 2018
Other modificationAug 10, 2018
Initial releaseJun 12, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(c(nn2)N)N3CC[NH2+]CC3)O

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SMILES CANONICAL

CACTVS 3.385Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(c(nn2)N)N3CC[NH2+]CC3)O

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InChI

InChI 1.03InChI=1S/C14H17N5O/c15-14-12(19-7-5-16-6-8-19)9-11(17-18-14)10-3-1-2-4-13(10)20/h1-4,9,16,20H,5-8H2,(H2,15,18)/p+1

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InChIKey

InChI 1.03SZKHGLTYXIDOFH-UHFFFAOYSA-O

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PDB entries

Showing all 3 items

PDB-6haz:
Crystal structure of the bromodomain of human SMARCA2 in complex with SMARCA-BD ligand

PDB-6zs2:
Crystal Structure of the bromodomain of human transcription activator BRG1 (SMARCA4) in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol

PDB-6zs3:
Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol

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