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09B : Summary
Code
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09B
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One-letter code
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X
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Molecule name
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4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
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Systematic names
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Formula
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C20 H17 N3 O3
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Formal charge
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0
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Molecular weight
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347.367 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N#Cc1ccc(cc1)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4 |
SMILES
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CACTVS |
3.370 |
O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OCc4ccc(cc4)C#N |
SMILES
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OpenEye OEToolkits |
1.7.2 |
c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2 |
Canonical SMILES
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CACTVS |
3.370 |
O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OCc4ccc(cc4)C#N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2 |
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IUPAC InChI | InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1 |
IUPAC InChI key | QVGGPTMZUCXDDT-YLJYHZDGSA-N |
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wwPDB Information |
Atom count
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43 (26 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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2011-11-01
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Last modified at
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2012-04-13
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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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