[3H]UBP310   Click here for help

GtoPdb Ligand ID: 4092

PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 172.86
Molecular weight 353.07
XLogP -1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(C(=O)O)Cn1cc(C)c(=O)n(c1=O)Cc1ccsc1C(=O)O
Isomeric SMILES N[C@H](C(=O)O)Cn1cc(C)c(=O)n(c1=O)Cc1ccsc1C(=O)O
InChI InChI=1S/C14H15N3O6S/c1-7-4-16(6-9(15)12(19)20)14(23)17(11(7)18)5-8-2-3-24-10(8)13(21)22/h2-4,9H,5-6,15H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1
InChI Key ZTAZUCRXCRXNSU-VIFPVBQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[3-[(2S)-2-amino-3-hydroxy-3-oxopropyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thiophene-2-carboxylic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL373428
GtoPdb PubChem SID 178100915
PubChem CID 6420160
RCSB PDB Ligand UBA
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Tocris
UBP 310
Cat. No. 3621