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Y91 : Summary
Code 
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Y91
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One-letter code
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X
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Molecule name
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(1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
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Systematic names
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Formula
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C24 H41 N3 O8 S
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Formal charge
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0
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Molecular weight
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531.663 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 |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
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SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CCCC(C3)C2 |
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Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O |
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Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3CCC[C@@H](C3)C2 |
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IUPAC InChI | InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17+,18-,19-,20-,23-/m0/s1 |
IUPAC InChI key | PGYROSRJIVXTOE-UIEASHSYSA-N |
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wwPDB Information |
Atom count
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77 (36 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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2021-02-10
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Last modified at
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2021-02-12
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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 
