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XF8 : Summary
Code ![](/pdbe/static/images/help.png)
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XF8
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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-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
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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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C28 H42 N4 O9 S2
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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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642.784 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 |
CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[C](O)(C(=O)NC3CC3)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@](O)(C(=O)NC3CC3)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc3ccccc3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MVHBODFTFWPKCE-ZYAAQSTJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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85 (43 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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2022-11-14
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Last modified at ![](/pdbe/static/images/help.png)
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2022-11-18
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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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