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89P : Summary
Code ![](/pdbe/static/images/help.png)
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89P
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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-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-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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C29 H22 Cl2 N2 O4
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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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533.402 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 |
O=C(O)c5nc1c(cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4)cc5 |
SMILES
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CACTVS |
3.370 |
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc(n5)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc(n5)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SZUHDKKQQZPOGX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (37 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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2010-10-18
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Last modified at ![](/pdbe/static/images/help.png)
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2011-08-26
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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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