| PDB CCD ID: | UB1 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C14 H13 Br2 N3 O6 S |
| InChI: | InChI=1S/C14H13Br2N3O6S/c1-5-2-18(4-7(17)12(21)22)14(25)19(11(5)20)3-6-8(15)10(16)26-9(6)13(23)24/h2,7H,3-4,17H2,1H3,(H,21,22)(H,23,24)/t7-/m0/s1 |
| InChIKey: | VDFYFXPYXBDMBE-ZETCQYMHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)C[C@@H](C(=O)O)N | | OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)CC(C(=O)O)N | | CACTVS 3.341 | CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O | | CACTVS 3.341 | CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O | | ACDLabs 10.04 | Brc1c(c(sc1Br)C(=O)O)CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C |
|
| Name: | 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid |
| ChEMBL: | CHEMBL220822 |
| ZINC: | ZINC000035323756 |
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