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LMP : Summary
Code ![](/pdbe/static/images/help.png)
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LMP
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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~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy
l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
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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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C17 H27 N3 O6 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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401.478 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,14+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CDYPSIIDXKMBLV-CFINEGTKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (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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2016-03-18
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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