OL4

Summary

Name:	N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine
Formula:	C28 H36 Co4 N6 O12 S
Formal charge:	0
Formula weight:	916.416 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.3C5H5N.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;31-2-4-6-5-3-1;;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);31-5H;;;;;41H2;;;;/q-2;;;;2+1;2*+2;;;;;;;;/p-4/t8-,9-,12-;;;;;;;;;;;;;;;/m0.............../s1
InChIKey	InChI	1.03	KOZIPRFAITWGFL-FSSUFVEMSA-J
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7
SMILES	CACTVS	3.385	O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[O])NC(=O)N2
SMILES	OpenEye OEToolkits	2.0.6	C1C2C(C(S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[O])NC(=O)N2