| PDB CCD ID: | 7MB |
| Number of entries in FURNA: | 2 |
| Chemical formula: | C12 H13 Br N4 O3 |
| InChI: | InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1 |
| InChIKey: | MPASKXAEPUAMBS-WJOUQXRDSA-N |
| SMILES: | CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O; CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)c4n3c(cc4)Br)O; CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O; CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O |
| Name: | Agelastatin A |
| ChEMBL: | CHEMBL1096256 |
Reference: