OLS

Summary

Name:	N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine
Formula:	C33 H41 Co4 N7 O12 S
Formal charge:	0
Formula weight:	995.516 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.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;41-2-4-6-5-3-1;;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);41-5H;;;;;41H2;;;;/q-2;;;;;;3+2;;;;;;;;/p-4/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1
InChIKey	InChI	1.03	NCRQDMYNPQXLIW-VNIQYHKJSA-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.c8ccncc8
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.c8ccncc8
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])[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[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])[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[O])NC(=O)N2