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7MB : Summary
Code ![](/pdbe/static/images/help.png)
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7MB
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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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Agelastatin A
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Systematic names ![](/pdbe/static/images/help.png)
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Not Assigned
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Formula ![](/pdbe/static/images/help.png)
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C12 H13 Br N4 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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341.161 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)c4n3c(cc4)Br)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MPASKXAEPUAMBS-WJOUQXRDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (20 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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2016-11-21
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Last modified at ![](/pdbe/static/images/help.png)
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2017-06-23
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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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