U0126   Click here for help

GtoPdb Ligand ID: 5282

Synonyms: U 0126 | U-0126
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 202.26
Molecular weight 380.09
XLogP 1.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(=C(Sc1ccccc1N)N)C(=C(Sc1ccccc1N)N)C#N
Isomeric SMILES N#C/C(=C(\Sc1ccccc1N)/N)/C(=C(/Sc1ccccc1N)\N)/C#N
InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
InChI Key DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2Z,3Z)-bis({amino[(2-aminophenyl)sulfanyl]methylidene})butanedinitrile
Synonyms Click here for help
U 0126 | U-0126
Database Links Click here for help
CAS Registry No. 109511-58-2
ChEMBL Ligand CHEMBL34704
GtoPdb PubChem SID 178101965
PubChem CID 3006531
RCSB PDB Ligand 5BM
Search Google for chemical match using the InChIKey DVEXZJFMOKTQEZ-JYFOCSDGSA-N
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Search UniChem for chemical match using the InChIKey DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Search UniChem for chemicals with the same backbone DVEXZJFMOKTQEZ
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Tocris
U0126
Cat. No. 1144