| PDB CCD ID: | UBF |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C13 H12 Br N3 O6 S |
| InChI: | InChI=1S/C13H12BrN3O6S/c14-7-4-16(5-8(15)11(19)20)13(23)17(10(7)18)3-6-1-2-24-9(6)12(21)22/h1-2,4,8H,3,5,15H2,(H,19,20)(H,21,22)/t8-/m0/s1 |
| InChIKey: | KKTBJRLDYITGOV-QMMMGPOBSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.341 | N[C@@H](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O | | OpenEye OEToolkits 1.5.0 | c1csc(c1CN2C(=O)C(=CN(C2=O)C[C@@H](C(=O)O)N)Br)C(=O)O | | ACDLabs 10.04 | O=C(O)C(N)CN1C(=O)N(C(=O)C(Br)=C1)Cc2c(scc2)C(=O)O | | CACTVS 3.341 | N[CH](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O | | OpenEye OEToolkits 1.5.0 | c1csc(c1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)Br)C(=O)O |
|
| Name: | 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid |
| ChEMBL: | CHEMBL221321 |
| ZINC: | ZINC000035323735 |
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