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0VD : Summary
Code 
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0VD
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One-letter code 
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X
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Molecule name 
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(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
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Systematic names 
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Formula 
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C20 H21 N3 O2
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Formal charge 
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0
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Molecular weight 
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335.4 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(C(N)Cc1ncnc1)Cc3ccc(OCc2ccccc2)cc3 |
SMILES
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CACTVS |
3.370 |
N[CH](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)COc2ccc(cc2)CC(=O)C(Cc3c[nH]cn3)N |
Canonical SMILES
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CACTVS |
3.370 |
N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)COc2ccc(cc2)CC(=O)[C@H](Cc3c[nH]cn3)N |
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IUPAC InChI  | InChI=1S/C20H21N3O2/c21-19(11-17-12-22-14-23-17)20(24)10-15-6-8-18(9-7-15)25-13-16-4-2-1-3-5-16/h1-9,12,14,19H,10-11,13,21H2,(H,22,23)/t19-/m0/s1 |
IUPAC InChI key  | JPAWSYOZOLVNBT-IBGZPJMESA-N |
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wwPDB Information |
Atom count 
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46 (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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2012-07-10
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Last modified at 
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2013-09-27
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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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