WIZ
Summary
| Name: | 3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid |
| Formula: | C25 H23 Br N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 539.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H23BrN4O5/c1-14(29-22(31)13-23(32)30-18-8-5-15(6-9-18)24(27)28)16-7-10-21(20(26)12-16)35-19-4-2-3-17(11-19)25(33)34/h2-12,14H,13H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | IZJDVOLJHMNMMC-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/c1ccc(cc1)NC(=O)CC(=O)N[C@@H](C)c2ccc(c(c2)Br)Oc3cccc(c3)C(=O)O)\N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc(c(c1)Br)Oc2cccc(c2)C(=O)O)NC(=O)CC(=O)Nc3ccc(cc3)C(=N)N |
