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X99 : Summary
Code ![](/pdbe/static/images/help.png)
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X99
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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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2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
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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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C20 H21 F2 N3 O4
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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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405.395 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 |
10.04 |
FC4(F)CC(C(=O)N1CCCC1)N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4 |
SMILES
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CACTVS |
3.341 |
FC1(F)C[CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4CCCC4)(F)F |
Canonical SMILES
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CACTVS |
3.341 |
FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(C[C@H]3C(=O)N4CCCC4)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZSXNPAWXICXNGZ-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (29 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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2008-10-09
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Last modified at ![](/pdbe/static/images/help.png)
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2020-08-12
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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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