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- ChemComp-VJL: Co-linked Tetra-amido macrocyclic ligand -

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Basic information

EntryDatabase: PDB chemical components / ID: VJL
NameName: Co-linked Tetra-amido macrocyclic ligand

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Chemical information

Composition
Formula: C29H37CoN7O6S / Number of atoms: 81 / Formula weight: 670.646 / Formal charge: 0
Others

8crn

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CRN
History
Create componentMar 9, 2023
Initial releaseOct 18, 2023
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)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67
OpenEye OEToolkits 2.0.7CC1(C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
OpenEye OEToolkits 2.0.7CC1(C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C(=O)NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C

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InChI

InChI 1.06InChI=1S/C29H41N7O6S.Co/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1

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InChIKey

InChI 1.06TULPYLAKDFRJPS-HBSNOMOYSA-J

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PDB entries

Showing all 2 items

PDB-8crn:
Streptavidin S112Y Co-TAML artificial metalloenzyme

PDB-8crp:
Streptavidin WT Co-TAML artificial metalloenzyme

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