QQK
[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
| Created: | 2020-07-24 |
| Last modified: | 2020-08-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 67 |
| Chiral Atom Count | 3 |
| Bond Count | 70 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone |
| Systematic Name (OpenEye OEToolkits) | [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone |
| Formula | C26 H32 Cl N3 O5 |
| Molecular Weight | 502.002 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC[CH]1CO[C](C)(CCO)CN1C(=O)c2cc(OC)c3oc(N[CH](C)c4cccc(Cl)c4)nc3c2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1COC(CN1C(=O)c2cc3c(c(c2)OC)oc(n3)NC(C)c4cccc(c4)Cl)(C)CCO |
| Canonical SMILES | CACTVS | 3.385 | CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c2cc(OC)c3oc(N[C@H](C)c4cccc(Cl)c4)nc3c2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1CO[C@@](CN1C(=O)c2cc3c(c(c2)OC)oc(n3)N[C@H](C)c4cccc(c4)Cl)(C)CCO |
| InChI | InChI | 1.03 | InChI=1S/C26H32ClN3O5/c1-5-20-14-34-26(3,9-10-31)15-30(20)24(32)18-12-21-23(22(13-18)33-4)35-25(29-21)28-16(2)17-7-6-8-19(27)11-17/h6-8,11-13,16,20,31H,5,9-10,14-15H2,1-4H3,(H,28,29)/t16-,20-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | BTECQOSHYUCFMD-YPXVIYJXSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 154573645 |
