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- ChemComp-KM3: {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3a... -

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Basic information

EntryDatabase: PDB chemical components / ID: KM3
NameName: {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)

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Chemical information

Composition
Formula: C26H36FeN6O2S / Number of atoms: 72 / Formula weight: 552.513 / Formal charge: 3
Others

6vob

Type: non-polymer / PDB classification: HETAIN / Three letter code: KM3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VOB
History
Create componentJan 31, 2020
Initial releaseFeb 3, 2021
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

ACDLabs 12.01O=C1NC2C(N1)C(SC2)CCCCC(NCCCC[N+]35[Fe]([n+]4ccccc4C3)[n+]6ccccc6C5)=O
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
OpenEye OEToolkits 2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
OpenEye OEToolkits 2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

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InChI

InChI 1.03InChI=1S/C26H36N6O2S.Fe/c33-24(12-2-1-11-23-25-22(19-35-23)30-26(34)31-25)29-15-7-8-16-32(17-20-9-3-5-13-27-20)18-21-10-4-6-14-28-21;/h3-6,9-10,13-14,22-23,25H,1-2,7-8,11-12,15-19H2,(H,29,33)(H2,30,31,34);/q;+3/t22-,23-,25-;/m0./s1

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InChIKey

InChI 1.03BLSJCACNFKSTBA-LTWAPREQSA-N

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