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973 : Summary
Code ![](/pdbe/static/images/help.png)
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973
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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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(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
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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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C21 H13 Cl O3
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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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348.779 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=C2O/C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4 |
SMILES
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CACTVS |
3.341 |
OC1=C(C(=O)OC1=Cc2cccc3ccccc23)c4ccc(Cl)cc4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)O |
Canonical SMILES
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CACTVS |
3.341 |
OC/1=C(C(=O)OC/1=C/c2cccc3ccccc23)c4ccc(Cl)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=O)O3)c4ccc(cc4)Cl)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PLGHLEBIWUQEPR-PDGQHHTCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (25 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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2007-06-11
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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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