OLS

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

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

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Chemical Details

Formal Charge0
Atom Count98
Chiral Atom Count3
Bond Count109
Aromatic Bond Count24
2D diagram of OLS
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Chemical Component Summary

NameN-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine
FormulaC33 H41 Co4 N7 O12 S
Molecular Weight995.516
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O.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
SMILESOpenEye OEToolkits2.0.6C1C2C(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
Canonical SMILESCACTVS3.385 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
Canonical SMILESOpenEye OEToolkits2.0.6 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
InChIInChI1.03 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;4*1-2-4-6-5-3-1;;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);4*1-5H;;;;;4*1H2;;;;/q-2;;;;;;3*+2;;;;;;;;/p-4/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1
InChIKeyInChI1.03 NCRQDMYNPQXLIW-VNIQYHKJSA-J