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BER : Summary
Code
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BER
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One-letter code
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X
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Molecule name
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BERBERINE
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Systematic names
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Formula
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C20 H18 N O4
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Formal charge
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1
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Molecular weight
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336.361 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5 |
SMILES
|
CACTVS |
3.341 |
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 |
Canonical SMILES
|
CACTVS |
3.341 |
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 |
|
IUPAC InChI | InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 |
IUPAC InChI key | YBHILYKTIRIUTE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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43 (25 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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2001-09-12
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Last modified at
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2011-06-04
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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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