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BRW : Summary
Code
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BRW
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One-letter code
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X
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Molecule name
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6-BROMOINDIRUBIN-3'-OXIME
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Systematic names
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Formula
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C16 H10 Br N3 O2
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Formal charge
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0
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Molecular weight
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356.174 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Brc1ccc\2c(c1)NC(=O)C/2=C4\C(=N\O)\c3ccccc3N4 |
SMILES
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CACTVS |
3.341 |
ON=C1C(Nc2ccccc12)=C3C(=O)Nc4cc(Br)ccc34 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=NO)C(=C3c4ccc(cc4NC3=O)Br)N2 |
Canonical SMILES
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CACTVS |
3.341 |
O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4cc(Br)ccc34 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)/C(=N\O)/C(=C/3\c4ccc(cc4NC3=O)Br)/N2 |
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IUPAC InChI | InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ |
IUPAC InChI key | DDLZLOKCJHBUHD-WAVHTBQISA-N |
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wwPDB Information |
Atom count
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32 (22 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-01-14
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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