2DQ
(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
Created: | 2013-09-25 |
Last modified: | 2014-08-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 47 |
Chiral Atom Count | 0 |
Bond Count | 49 |
Aromatic Bond Count | 16 |
Chemical Component Summary | |
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Name | (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid |
Systematic Name (OpenEye OEToolkits) | 2-[5-methoxy-2-[(4-methoxyphenyl)sulfonylcarbamoyl]indol-1-yl]ethanoic acid |
Formula | C19 H18 N2 O7 S |
Molecular Weight | 418.42 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(OC)cc1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC |
Canonical SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC |
InChI | InChI | 1.03 | InChI=1S/C19H18N2O7S/c1-27-13-3-6-15(7-4-13)29(25,26)20-19(24)17-10-12-9-14(28-2)5-8-16(12)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23) |
InChIKey | InChI | 1.03 | RSBKMGDPRRZEJA-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 77003889 |