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- ChemComp-OL3: N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: OL3
NameName: N-biotin-C-Co4(mu3-O)4(oac)(Py)4(H2O)3-beta-alanine

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Chemical information

Composition
Formula: C35H45Co4N7O13S / Number of atoms: 105 / Formula weight: 1039.569 / Formal charge: 0
Others

6aue

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AUE
History
Create componentSep 20, 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.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.c9ccncc9
OpenEye OEToolkits 2.0.6CC1O[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])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1

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SMILES CANONICAL

CACTVS 3.385O.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.c9ccncc9
OpenEye OEToolkits 2.0.6CC1O[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])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1

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InChI

InChI 1.03InChI=1S/C13H21N3O4S.4C5H5N.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;4*1-2-4-6-5-3-1;1-2(3)4;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);4*1-5H;2H,1H3;;;;;3*1H2;;;;/q-2;;;;;-2;+1;3*+2;;;;;;;/p-3/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1

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InChIKey

InChI 1.03JXTIQCHHLFQVFH-VNIQYHKJSA-K

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PDB entries

Showing all 1 items

PDB-6aue:
Artificial Metalloproteins Containing a Co4O4 Active Site - 2xm-S112Y-b

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