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JOU : Summary
Code ![](/pdbe/static/images/help.png)
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JOU
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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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(2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-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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C15 H19 N7 O6 S3
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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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489.55 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 |
CO[C](NC(=O)CSCC#N)([CH]1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(NC(=O)CSCC#N)OC |
Canonical SMILES
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CACTVS |
3.385 |
CO[C@](NC(=O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C@@](C(=O)O)(NC(=O)CSCC#N)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H19N7O6S3/c1-22-14(19-20-21-22)31-6-8-5-30-12(17-10(8)11(24)25)15(28-2,13(26)27)18-9(23)7-29-4-3-16/h8,12H,4-7H2,1-2H3,(H,18,23)(H,24,25)(H,26,27)/t8-,12-,15-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VZQGYYZNCGIOGL-AOAMOSOWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (31 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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2022-05-06
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Last modified at ![](/pdbe/static/images/help.png)
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2023-03-03
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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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