OL4

N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine

Created:	2017-09-21
Last modified:	2018-02-28

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1 entries where OL4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	87
Chiral Atom Count	3
Bond Count	97
Aromatic Bond Count	18

2D diagram of OL4

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Chemical Component Summary
Name	N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine
Formula	C₂₈ H₃₆ Co₄ N₆ O₁₂ S
Molecular Weight	916.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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	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
Canonical SMILES	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
Canonical SMILES	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
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

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.