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6C0 : Summary
Code ![](/pdbe/static/images/help.png)
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6C0
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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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methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
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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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C18 H16 Cl2 N2 O5
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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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411.236 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 |
COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O |
SMILES
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CACTVS |
3.385 |
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HIYQDMHJUHUDDN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (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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2016-03-08
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Last modified at ![](/pdbe/static/images/help.png)
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2016-04-29
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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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