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- ChemComp-QG1: {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QG1
NameName: {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)

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Chemical information

Composition
Formula: C24H32FeN6O2S / Number of atoms: 66 / Formula weight: 524.46 / Formal charge: 2
Others

6uiy

Type: non-polymer / PDB classification: HETAIN / Three letter code: QG1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UIY
History
Create componentOct 25, 2019
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure viewerMolecule:
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Details

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SMILES

ACDLabs 12.01C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
CACTVS 3.385[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)Cc4ccccn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCCC4C5C(CS4)NC(=O)N5

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SMILES CANONICAL

CACTVS 3.385[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)Cc4ccccn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5

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InChI

InChI 1.03InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19;/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);/q;+2/t20-,21-,23-;/m0./s1

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InChIKey

InChI 1.03JVSBDQWKOIBQHU-XCZLHMEYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
OpenEye OEToolkits 2.0.75-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[8-(pyridin-2-ylmethyl)-1,8-diazonia-9$l^{2}-ferrabicyclo[4.3.0]nona-1,3,5-trien-8-yl]ethyl]pentanamide

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PDB entries

Showing all 1 items

PDB-6uiy:
Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases

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