IXA
Summary
| Name: | N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide |
| Formula: | C24 H28 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 464.517 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-1-[4-[bis(azanyl)methylideneamino]butylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C24H28N6O4/c25-24(26)28-11-5-4-10-27-23(34)19(12-15-6-2-1-3-7-15)30-22(33)16-8-9-18-17(13-16)20(31)14-21(32)29-18/h1-3,6-9,13-14,19H,4-5,10-12H2,(H,27,34)(H,30,33)(H4,25,26,28)(H2,29,31,32)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | DZWHLWITPPCGRM-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2 |
| SMILES | CACTVS | 3.385 | NC(N)=NCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O |
