4VH
Summary
| Name: | N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide |
| Formula: | C30 H38 N6 O10 S |
| Formal charge: | 0 |
| Formula weight: | 674.722 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[4-[(2~{S})-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H38N6O10S/c37-13-11-32-29(44)22(33-24(39)17-45-20-4-2-1-3-5-20)14-19-15-36(35-34-19)12-10-31-28(43)18-6-8-21(9-7-18)47-30-27(42)26(41)25(40)23(16-38)46-30/h1-9,15,22-23,25-27,30,37-38,40-42H,10-14,16-17H2,(H,31,43)(H,32,44)(H,33,39)/t22-,23+,25-,26-,27+,30-/m0/s1 |
| InChIKey | InChI | 1.03 | ZWUTXWGBJCMJNB-VGSBVMQVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCNC(=O)[C@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)NC(=O)COc4ccccc4 |
| SMILES | CACTVS | 3.385 | OCCNC(=O)[CH](Cc1cn(CCNC(=O)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2)nn1)NC(=O)COc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)OCC(=O)N[C@@H](Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)NCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)OCC(=O)NC(Cc2cn(nn2)CCNC(=O)c3ccc(cc3)SC4C(C(C(C(O4)CO)O)O)O)C(=O)NCCO |
