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B6R : Summary
Code ![](/pdbe/static/images/help.png)
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B6R
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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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3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione
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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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C23 H13 F2 N3 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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417.364 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 |
COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F |
Canonical SMILES
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CACTVS |
3.385 |
COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H13F2N3O3/c1-31-14-6-4-5-12(9-14)19-17(24)10-13(11-18(19)25)28-21-20(26-27-28)22(29)15-7-2-3-8-16(15)23(21)30/h2-11H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MBRGIUONQXHXCP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (31 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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2019-01-17
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Last modified at ![](/pdbe/static/images/help.png)
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2020-09-25
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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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