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PSZ : Summary
Code ![](/pdbe/static/images/help.png)
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PSZ
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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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4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-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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C13 H15 N2 O7 P 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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374.306 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 |
O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2cc(sc2)C(=O)O |
SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H15N2O7PS/c1-7-12(16)10(8(3-14-7)5-22-23(19,20)21)4-15-9-2-11(13(17)18)24-6-9/h2-3,6,15-16H,4-5H2,1H3,(H,17,18)(H2,19,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SUKBSASAEROGCJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (24 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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2007-06-12
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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