EH3
Summary
| Name: | 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid |
| Formula: | C30 H34 Cl N3 O9 S |
| Formal charge: | 0 |
| Formula weight: | 648.124 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H34ClN3O9S/c1-44(40,41)34-12-10-21(11-13-34)42-20-8-6-18(7-9-20)26-27(29(37)32-16-17-2-4-19(5-3-17)30(38)39)33-43-28(26)22-14-23(31)25(36)15-24(22)35/h6-9,14-15,17,19,21,35-36H,2-5,10-13,16H2,1H3,(H,32,37)(H,38,39)/t17-,19+ |
| InChIKey | InChI | 1.03 | AKZGGZLLGOJKMH-IZAXUBKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[C@H]4CC[C@H](CC4)C(O)=O)c5cc(Cl)c(O)cc5O |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[CH]4CC[CH](CC4)C(O)=O)c5cc(Cl)c(O)cc5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O)O)c5cc(c(cc5O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O)O)c5cc(c(cc5O)O)Cl |
