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- ChemComp-J1S: (1S,19S) cobalt tetradehydrocorrin -

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Basic information

EntryDatabase: PDB chemical components / ID: J1S
NameName: (1S,19S) cobalt tetradehydrocorrin

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Chemical information

Composition
Formula: C33H37CoN4O4 / Number of atoms: 79 / Formula weight: 612.604 / Formal charge: 1
Others

3wfu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WFU
History
Create componentJun 19, 2014
Modify nameNov 10, 2014
Initial releaseDec 3, 2014
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 3.385CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O
OpenEye OEToolkits 1.7.6CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1=C(C)[C@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@@]28C)C)C(=C4C)CCC(O)=O
OpenEye OEToolkits 1.7.6CC1=C([C@]2([C@@]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C

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InChI

InChI 1.03InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32;/h13-15H,9-12H2,1-8H3,(H3,34,35,36,37,38,39,40,41);/q;+2/p-1/t32-,33-;/m0./s1

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InChIKey

InChI 1.03DBXMOQHUTDEXAY-MLGYITDRSA-M

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PDB entries

Showing all 4 items

PDB-3wft:
Crystal structure of horse heart myoglobin reconstituted with cobalt(II) tetradehydrocorrin

PDB-3wfu:
Crystal structure of horse heart myoglobin reconstituted with cobalt(I) tetradehydrocorrin

PDB-5azq:
Crystal structure of cyano-cobalt(III) tetradehydrocorrin in the heme pocket of horse heart myoglobin

PDB-5azr:
Crystal structure of aqua-cobalt(III) tetradehydrocorrin in the heme pocket of horse heart myoglobin

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