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JW1 : Summary
Code
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JW1
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One-letter code
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X
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Molecule name
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{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
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Systematic names
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Formula
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C11 H16 B N O4
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Formal charge
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0
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Molecular weight
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237.06 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1ccc(B(O)O)cc1NC(=O)OC(C)(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O |
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IUPAC InChI | InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14) |
IUPAC InChI key | CWLNHPXWZRALFS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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33 (17 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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2016-09-28
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Last modified at
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2017-01-06
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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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