OLS
Summary
| Name: | N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine |
| Formula: | C33 H48 Co4 N7 O12 S |
| Formal charge: | null |
| Formula weight: | 1002.572 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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}-[2-[1,3,3,7-tetrakis($l^{3}-oxidanyl)-1,3,5,7-tetra(pyridin-1-yl)-2$l^{3},4$l^{3},6$l^{3},8$l^{3},10,11$l^{3}-hexaoxa-1$l^{6},3$l^{6},5$l^{4},7$l^{6}-tetracobaltahexacyclo[5.3.1.0^{1,4}.0^{2,7}.0^{3,6}.0^{5,11}]undec-8-en-9-yl]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H21N3O4S.4C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12;4*1-2-4-6-5-3-1;;;;;;;;;;;;/h8-9,12H,1-7H2,(H,14,17)(H,18,19)(H2,15,16,20);4*1-5H;;;;;4*1H2;;;;/q;;;;;;;;+1;;;;;;;;/p-1/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1 |
| InChIKey | InChI | 1.06 | WKKXHMSFXAIMAU-VNIQYHKJSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC(=O)O[Co]O[Co]3O[Co]O[Co]O3.c4ccncc4.c5ccncc5.c6ccncc6.c7ccncc7 |
| SMILES | CACTVS | 3.385 | O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC(=O)O[Co]O[Co]3O[Co]O[Co]O3.c4ccncc4.c5ccncc5.c6ccncc6.c7ccncc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCC3=O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)([OH2])[OH2])([N]1=CC=CC=C1)[OH2])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[OH2])NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C2C(C(S1)CCCCC(=O)NCCC3=O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)([OH2])[OH2])([N]1=CC=CC=C1)[OH2])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[OH2])NC(=O)N2 |
