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H98 : Summary
Code 
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H98
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One-letter code
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X
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Molecule name
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~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
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Systematic names
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Formula
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C19 H24 N2 O4
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Formal charge
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0
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Molecular weight
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344.405 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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CACTVS |
3.385 |
COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1 |
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SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O |
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Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(c2)NC=O)O)O |
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IUPAC InChI | InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1 |
IUPAC InChI key | BPZSYCZIITTYBL-YJYMSZOUSA-N |
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wwPDB Information |
Atom count
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49 (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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2018-11-30
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Last modified at
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2019-01-04
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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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Protein Data Bank 
