5C5
Summary
| Name: | (2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid |
| Formula: | C25 H25 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 419.536 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H25NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-9,12-15,23H,10-11,16,26H2,1H3,(H,27,28)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | FFZDQAVDHIXOIW-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@]2(SC[C@H](N)C(O)=O)c3ccccc3CCc4ccccc24 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[C]2(SC[CH](N)C(O)=O)c3ccccc3CCc4ccccc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SCC(C(=O)O)N |
