8YQ
Summary
| Name: | (2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid |
| Formula: | C36 H35 Cl N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 643.125 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H35ClN2O7/c1-21-25(6-3-7-27(21)24-8-9-31-34(15-24)44-11-10-43-31)20-46-33-17-32(45-19-23-5-2-4-22(12-23)18-38)26(13-29(33)37)14-30-28(36(41)42)16-35(40)39-30/h2-13,15,17,28,30,35,39-40H,14,16,18-20,38H2,1H3,(H,41,42)/t28-,30-,35-/m1/s1 |
| InChIKey | InChI | 1.03 | YRYUBNOJILTDAA-GMBIYBECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[C@H]4N[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5 |
| SMILES | CACTVS | 3.385 | Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[CH]4N[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(cccc1c2ccc3c(c2)OC=CO3)COc4cc(c(cc4Cl)C[C@@H]5[C@@H](C[C@H](N5)O)C(=O)O)OCc6cccc(c6)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(cccc1c2ccc3c(c2)OC=CO3)COc4cc(c(cc4Cl)CC5C(CC(N5)O)C(=O)O)OCc6cccc(c6)CN |
