UBP302   Click here for help

GtoPdb Ligand ID: 4333

Synonyms: UBP 302 | UBP-302
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 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 144.62
Molecular weight 333.1
XLogP -1.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(C(=O)O)Cn1ccc(=O)n(c1=O)Cc1ccccc1C(=O)O
Isomeric SMILES N[C@H](C(=O)O)Cn1ccc(=O)n(c1=O)Cc1ccccc1C(=O)O
InChI InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChI Key UUIYULWYHDSXHL-NSHDSACASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)benzoic acid
Synonyms Click here for help
UBP 302 | UBP-302
Database Links Click here for help
CAS Registry No. 745055-91-8 (source: Scifinder)
ChEMBL Ligand CHEMBL372797
GtoPdb PubChem SID 178101150
PubChem CID 6420161
RCSB PDB Ligand UBC
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Wikipedia UBP-302

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Tocris
UBP 302
Cat. No. 2079