2UU
4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
Created: | 2014-02-13 |
Last modified: | 2014-03-12 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 60 |
Chiral Atom Count | 0 |
Bond Count | 64 |
Aromatic Bond Count | 29 |
Chemical Component Summary | |
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Name | 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid |
Systematic Name (OpenEye OEToolkits) | 4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid |
Formula | C30 H23 N O5 S |
Molecular Weight | 509.572 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(Nc3cc(c2c1ccccc1c(cc2)C)ccc3C(=O)O)c5ccc(Oc4ccccc4)cc5 |
SMILES | CACTVS | 3.385 | Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=O)O |
Canonical SMILES | CACTVS | 3.385 | Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33) |
InChIKey | InChI | 1.03 | DEQMGQKUTHTLOR-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL3126304 |
PubChem | 73167580 |
ChEMBL | CHEMBL3126304 |