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- ChemComp-OL4: N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: OL4
NameName: N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine

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Chemical information

Composition
Formula: C28H36Co4N6O12S / Number of atoms: 87 / Formula weight: 916.416 / Formal charge: 0
Others

6auo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AUO
History
Create componentSep 21, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O.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
OpenEye OEToolkits 2.0.6C1C2C(C(S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[O])NC(=O)N2

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SMILES CANONICAL

CACTVS 3.385O.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
OpenEye OEToolkits 2.0.6C1[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

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InChI

InChI 1.03InChI=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;3*1-2-4-6-5-3-1;;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);3*1-5H;;;;;4*1H2;;;;/q-2;;;;2*+1;2*+2;;;;;;;;/p-4/t8-,9-,12-;;;;;;;;;;;;;;;/m0.............../s1

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InChIKey

InChI 1.03KOZIPRFAITWGFL-FSSUFVEMSA-J

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PDB entries

Showing all 1 items

PDB-6auo:
Artificial Metalloproteins Containing a Co4O4 Active Site - 2xm-S112F

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