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315 : Summary
Code
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315
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One-letter code
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X
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Molecule name
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(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
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Systematic names
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Formula
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C20 H28 F2 N4 O4 S
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Formal charge
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0
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Molecular weight
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458.523 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4 |
SMILES
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CACTVS |
3.341 |
C[S](=O)(=O)c1ccc([CH]2NO[CH](N2)[CH](CC3CC3)[CH](N)C(=O)N4CC[CH](F)C4)c(F)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)C(CC3CC3)C(C(=O)N4CCC(C4)F)N |
Canonical SMILES
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CACTVS |
3.341 |
C[S](=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)[C@@H](CC3CC3)[C@@H](C(=O)N4CC[C@@H](C4)F)N |
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IUPAC InChI | InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1 |
IUPAC InChI key | PTAHVQJZNFGPHN-WFWWEWPISA-N |
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wwPDB Information |
Atom count
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59 (31 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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2008-01-30
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Last modified at
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2011-06-04
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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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