Q3L
Summary
| Name: | (2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-2-(trimethyl-$l^{4}-azanyl)propanoic acid |
| Formula: | C17 H31 N4 O7 S |
| Formal charge: | 1 |
| Formula weight: | 435.516 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H30N4O7S/c1-7(22)10(18)14-12(24)11(23)13(25)16(28-14)29-17-19-6-8(20-17)5-9(15(26)27)21(2,3)4/h6-7,9-14,16,22-25H,5,18H2,1-4H3,(H-,19,20,26,27)/p+1/t7-,9+,10-,11+,12-,13-,14-,16+/m1/s1 |
| InChIKey | InChI | 1.06 | MZDFOQLXMBUKGA-HNXDCMGUSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](N)[C@H]1O[C@@H](Sc2[nH]c(C[C@@H](C(O)=O)[N+](C)(C)C)cn2)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)[CH]1O[CH](Sc2[nH]c(C[CH](C(O)=O)[N+](C)(C)C)cn2)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)Sc2[nH]c(cn2)C[C@@H](C(=O)O)[N+](C)(C)C)O)O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1C(C(C(C(O1)Sc2[nH]c(cn2)CC(C(=O)O)[N+](C)(C)C)O)O)O)N)O |
