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6J7 : Summary
Code ![](/pdbe/static/images/help.png)
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6J7
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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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2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
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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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C10 H11 Br N5 O7 P
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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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424.101 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 |
Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N |
SMILES
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CACTVS |
3.385 |
NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Br)nc2C(=O)N1 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
C1C2C(C(C(O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Br)nc2C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YUFCOOWNNHGGOD-UMMCILCDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (24 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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2016-04-13
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Last modified at ![](/pdbe/static/images/help.png)
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2017-04-14
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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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