OL3
Summary
| Name: | N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine |
| Formula: | C35 H49 Co4 N7 O13 S |
| Formal charge: | null |
| Formula weight: | 1043.6 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-[3,7,9-tris($l^{3}-oxidanyl)-11-methyl-1,3,7,9-tetra(pyridin-1-yl)-2$l^{3},4$l^{3},6,8$l^{3},10$l^{3},12,13$l^{3},14$l^{3}-octaoxa-1$l^{5},3$l^{6},7$l^{6},9$l^{6}-tetracobaltaheptacyclo[5.5.1.1^{1,3}.0^{2,7}.0^{3,8}.0^{9,13}.0^{9,14}]tetradeca-4,10-dien-5-yl]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | 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;;;;;;;;;;;/h8-9,12H,1-7H2,(H,14,17)(H,18,19)(H2,15,16,20);4*1-5H;1H3,(H,3,4);;;;;3*1H2;;;;/q;;;;;;;;2*+1;;;;;;;/p-2/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1 |
| InChIKey | InChI | 1.06 | RZWHPKMMUOMPBS-VNIQYHKJSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O.O.CC(=O)O[Co]O[Co]1O[Co]O[Co](O1)OC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23.c4ccncc4.c5ccncc5.c6ccncc6.c7ccncc7 |
| SMILES | CACTVS | 3.385 | O.O.O.CC(=O)O[Co]O[Co]1O[Co]O[Co](O1)OC(=O)CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23.c4ccncc4.c5ccncc5.c6ccncc6.c7ccncc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1=O[Co]23(O4[Co]5(O1)(O2[Co]67(O5[Co]4(O36)(O=C(O7)CCNC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)([N]1=CC=CC=C1)[OH2])([N]1=CC=CC=C1)[OH2])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[OH2] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1=O[Co]23(O4[Co]5(O1)(O2[Co]67(O5[Co]4(O36)(O=C(O7)CCNC(=O)CCCCC8C9C(CS8)NC(=O)N9)([N]1=CC=CC=C1)[OH2])([N]1=CC=CC=C1)[OH2])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[OH2] |
