QQ5
Ligan QQ5
Nama: [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
Dibuat: 2020-07-23 | Dimodifikasi: 2020-08-26
Terdapat 1 entri PDB di mana QQ5 ditemukan sebagai ligan mandiri.
Detail Kimia
| Detail Kimia | Nilai |
|---|---|
| Muatan Formal | 0 |
| Jumlah Atom | 54 |
| Jumlah Atom Kiral | 2 |
| Jumlah Ikatan | 57 |
| Jumlah Ikatan Aromatik | 16 |
Ringkasan Komponen Kimia
| Atribut | Nilai |
|---|---|
| Nama | [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone |
| Nama Sistematis | [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone |
| Rumus | C22 H24 Cl N3 O4 |
| Berat Molekul | 429.897 |
| Tipe | NON-POLIMER |
Deskriptor Kimia
| Tipe | Program | Versi | Deskriptor |
|---|---|---|---|
| SMILES | CACTVS | 3.385 | COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[CH](O)[CH](C)C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl |
| Canonical SMILES | CACTVS | 3.385 | COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[C@@H](O)[C@H](C)C4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-18(13)27)21(28)15-9-17-20(19(10-15)29-2)30-22(25-17)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,18,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | FGVGNBBKQBWTHH-FZKQIMNGSA-N |
Referensi Sumber Daya Terkait
| Nama Sumber Daya | Referensi |
|---|---|
| PubChem | 154573644 |
Platform Lainnya
Berita Piala Dunia
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