OL3
Summary
| Name: | N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine |
| Formula: | C35 H45 Co4 N7 O13 S |
| Formal charge: | 0 |
| Formula weight: | 1039.569 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 | 1.03 | InChI=1S/C13H21N3O4S.4C5H5N.C2H4O2.4Co.3H2O.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;1-2(3)4;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);4*1-5H;2H,1H3;;;;;3*1H2;;;;/q-2;;;;;-2;+1;3*+2;;;;;;;/p-3/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1 |
| InChIKey | InChI | 1.03 | JXTIQCHHLFQVFH-VNIQYHKJSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9 |
| SMILES | CACTVS | 3.385 | O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1O[Co]23(O4[Co]5(O1)(O2[Co]67(O3[Co]4(O56)(OC(O7)CCNC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1O[Co]23(O4[Co]5(O1)(O2[Co]67(O3[Co]4(O56)(OC(O7)CCNC(=O)CCCCC8C9C(CS8)NC(=O)N9)([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1 |
