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GtoPdb Ligand ID: 4123

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 7
Topological polar surface area 172.86
Molecular weight 429.1
XLogP -0.43
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)Cc1cc(sc1C(=O)O)c1ccccc1
Isomeric SMILES N[C@H](C(=O)O)Cn1cc(C)c(=O)n(c1=O)Cc1cc(sc1C(=O)O)c1ccccc1
InChI InChI=1S/C20H19N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-8,14H,9-10,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChI Key LCZDCKMQSBGXAH-AWEZNQCLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)-5-phenylthiophene-2-carboxylic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL373429
GtoPdb PubChem SID 178100945
PubChem CID 16125102
RCSB PDB Ligand UBE
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