OL5

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

Created:	2017-09-20
Last modified:	2018-02-28

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1 entries where OL5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	94
Chiral Atom Count	3
Bond Count	105
Aromatic Bond Count	18

2D diagram of OL5

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Chemical Component Summary
Name	N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine
Formula	C₃₀ H₄₀ Co₄ N₆ O₁₃ S
Molecular Weight	960.469
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
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])[O])[N]1=CC=CC=C1
Canonical SMILES	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
Canonical SMILES	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])[O])[N]1=CC=CC=C1
InChI	InChI	1.03	InChI=1S/C13H21N3O4S.3C5H5N.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;31-2-4-6-5-3-1;1-2(3)4;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);31-5H;2H,1H3;;;;;31H2;;;;/q-2;;;;-2;+1;3+2;;;;;;;/p-3/t8-,9-,12-;;;;;;;;;;;;;;;/m0.............../s1
InChIKey	InChI	1.03	ZITWXEAVFQMEQP-FSSUFVEMSA-K

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.