S44
(2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid
| Created: | 2008-05-09 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 78 |
| Chiral Atom Count | 1 |
| Bond Count | 82 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid |
| Synonyms | (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-propoxy-phenyl]methyl]butanoic acid |
| Formula | C32 H41 N O4 |
| Molecular Weight | 503.672 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(CC)Cc1cc(c(OCCC)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4)C5 |
| SMILES | CACTVS | 3.341 | CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(CC)C(=O)O |
| Canonical SMILES | CACTVS | 3.341 | CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4 |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22-,23+,24-,25-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | GUFHDBFHNDUDJA-ZQPQWVRXSA-N |
