| PDB CCD ID: | UBE |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C20 H19 N3 O6 S |
| 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 |
| InChIKey: | LCZDCKMQSBGXAH-AWEZNQCLSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.341 | CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O | | ACDLabs 10.04 | O=C(O)c1sc(cc1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C)c3ccccc3 | | OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)C[C@@H](C(=O)O)N | | CACTVS 3.341 | CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O | | OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)CC(C(=O)O)N |
|
| Name: | 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid |
| ChEMBL: | CHEMBL373429 |
| ZINC: | ZINC000035324127 |
umich.edu