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QG4 : Summary
Code ![](/pdbe/static/images/help.png)
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QG4
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H33 Fe N9 O2 S
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Formal charge ![](/pdbe/static/images/help.png)
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4
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Molecular weight ![](/pdbe/static/images/help.png)
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567.488 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NC2C(N1)C(SC2)CCCCC(NCC[N+]43Cc6[n+]([Fe]3([n+]5c(C4)cccc5)\N=[N+]=N)cccc6)=O |
SMILES
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CACTVS |
3.385 |
N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)Cc5cccc[n+]15 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
Canonical SMILES
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CACTVS |
3.385 |
N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)Cc5cccc[n+]15 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H32N6O2S.Fe.HN3/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;;1-3-2/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);;1H/q;+4;/t20-,21-,23-;;/m0../s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NPUCPLAKXVBABZ-VPTGAVHVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (37 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-10-25
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-01
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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