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X3U : Summary
Code ![](/pdbe/static/images/help.png)
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X3U
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H14 Cl F5 N4 O2 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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432.797 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F |
SMILES
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CACTVS |
3.385 |
COCc1sc2nc(c(CN3C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CC(F)(F)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COCc1sc2nc(c(CN3C[C@H](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DCXFIOLWWRXEQH-SSDOTTSWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2023-10-20
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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