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1E7 : Summary
Code ![](/pdbe/static/images/help.png)
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1E7
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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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6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-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 H13 Cl N2 O4 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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352.793 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 |
Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O |
SMILES
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CACTVS |
3.370 |
COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XMYZLTXLDRMRAM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (23 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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2012-12-18
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Last modified at ![](/pdbe/static/images/help.png)
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2013-01-18
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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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