9CO
Summary
| Name: | [CoBr(appy)-Biot]Br |
| Formula: | C39 H42 Co N8 O4 S |
| Formal charge: | null |
| Formula weight: | 777.8 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | aqua(N-{3-[di([2,2'-bipyridin]-6-yl-kappa~2~N~1~,N~1'~)(pyridin-2-yl-kappaN)methoxy]propyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)cobalt |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[3-[[(13~{S})-1-$l^{3}-oxidanyl-2$l^{4},24$l^{4},25$l^{4},31$l^{4},32$l^{4}-pentaza-1$l^{6}-cobaltanonacyclo[11.11.6.1^{1,8}.1^{1,14}.0^{2,7}.0^{19,24}.0^{25,30}.0^{12,32}.0^{18,31}]dotriaconta-2(7),3,5,8,10,12(32),14(31),15,17,19,21,23,25,27,29-pentadecaen-13-yl]oxy]propyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)NCCCOC34c5ccccn5[Co]56([OH2])(n7ccccc7c7cccc4n76)n4ccccc4c4cccc3n45)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28;;/h3-10,12-15,17-19,21-23,31-32,37H,1-2,11,16,20,24-26H2,(H,43,48)(H2,46,47,49);;1H2/t31-,32-,37-;;/m0../s1 |
| InChIKey | InChI | 1.06 | AJEBZMPYYCGVDE-LKZHLUJJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7 |
| SMILES | CACTVS | 3.385 | O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[OH2])C=CC=C7)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[OH2])C=CC=C7)NC(=O)N2 |
