Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)C(=O)OCC4=CC[NH2+]CC(CN(C(=O)Cc2ccc(N)cc2)Cc3ccc(N)cc3)C4 |
InChI | InChI | 1.03 | InChI=1S/C30H33BrN4O3/c31-26-7-5-25(6-8-26)30(37)38-20-23-13-14-34-17-24(15-23)19-35(18-22-3-11-28(33)12-4-22)29(36)16-21-1-9-27(32)10-2-21/h1-13,24,34H,14-20,32-33H2/p+1/t24-/m1/s1 |
InChIKey | InChI | 1.03 | ILVATMQGTNYMLQ-XMMPIXPASA-O |
SMILES_CANONICAL | CACTVS | 3.370 | Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1 |
SMILES | CACTVS | 3.370 | Nc1ccc(CN(C[CH]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)C[C@@H]3CC(=CC[NH2+]C3)COC(=O)c4ccc(cc4)Br)N |
SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)CC3CC(=CC[NH2+]C3)COC(=O)c4ccc(cc4)Br)N |