17A
Summary
| Name: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENYL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID |
| Formula: | C26 H31 N2 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 530.573 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-{(1R)-1-[(biphenyl-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-[(4-phenylphenyl)sulfonylamino]propyl]phosphoryl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c2ccc(c1ccccc1)cc2)NC(C(C)C)P(=O)(O)CC(c3cccc(c3)CN)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H31N2O6PS/c1-18(2)25(35(31,32)17-24(26(29)30)22-10-6-7-19(15-22)16-27)28-36(33,34)23-13-11-21(12-14-23)20-8-4-3-5-9-20/h3-15,18,24-25,28H,16-17,27H2,1-2H3,(H,29,30)(H,31,32)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | KEOUUUFVAPIYKJ-LOSJGSFVSA-N |
