7UD
6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
| Created: | 2016-12-06 |
| Last modified: | 2017-03-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 68 |
| Chiral Atom Count | 0 |
| Bond Count | 71 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | 6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| Systematic Name (OpenEye OEToolkits) | 6-[2-[[[4-(furan-3-yl)phenyl]carbonyl-(phenylmethyl)amino]methyl]phenoxy]hexanoic acid |
| Formula | C31 H31 N O5 |
| Molecular Weight | 497.582 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c(CN(Cc1ccccc1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(=O)O |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cocc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccoc4 |
| Canonical SMILES | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cocc4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccoc4 |
| InChI | InChI | 1.03 | InChI=1S/C31H31NO5/c33-30(34)13-5-2-8-19-37-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-36-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34) |
| InChIKey | InChI | 1.03 | CZHIBTNBECNVRL-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 86281954 |
