ALB
Summary
| Name: | DELTA-2-ALBOMYCIN A1 |
| Formula: | C37 H57 Fe N12 O18 S |
| Formal charge: | 0 |
| Formula weight: | 1045.828 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24-;/t20-,21-,22+,23+,25-,26-,27+,28+,29-,34-;/m1./s1 |
| InChIKey | InChI | 1.06 | RQZRKFJHRUDTLB-OOXACHQASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C=CC1=NC(N)=O)[C@@H]2S[C@@H]([C@@H](O)[C@@H]2O)[C@H](O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCC[N@@](O[Fe]4O[N@](CCC[C@@H](N)C(=O)N[C@H](CCC[N@@](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C=CC1=NC(N)=O)[CH]2S[CH]([CH](O)[CH]2O)[CH](O)[CH](NC(=O)[CH](CO)NC(=O)[CH]3CCC[N](O[Fe]4O[N](CCC[CH](N)C(=O)N[CH](CCC[N](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=O[Fe]2345O=C(N(O2)CCC[C@H](NC(=O)[C@@H](CCCN1O3)NC(=O)C(CCCN(O4)C(=O5)C)N)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H]([C@@H]6[C@H]([C@@H]([C@@H](S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=O[Fe]2345O=C(N(O2)CCCC(C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NC(CO)C(=O)NC(C(C6C(C(C(S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)NC(=O)C(CCCN1O5)N)C |
