051
Summary
| Name: | (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID |
| Formula: | C26 H23 F N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 526.533 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3R,4S)-4-[({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)amino]cyclohexane-1,3-dicarboxylic acid |
| OpenEye OEToolkits | 1.6.1 | (1R,3R,4S)-4-[[6-[(4-cyano-2-fluoro-phenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2ccc(C#N)cc2F)cc3cc4 |
| SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)[C@@H]1CC[C@H](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[C@@H](C1)C(O)=O |
| SMILES | CACTVS | 3.352 | OC(=O)[CH]1CC[CH](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[CH](C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H]4CC[C@H](C[C@H]4C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC4CCC(CC4C(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)/t18-,22-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | NYXJFBFDAFPUOG-XANCMCCPSA-N |
