FSD
Summary
| Name: | amicetin |
| Synonyms: | (4S)-N-{(4S)-1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl}-4-[(2-methyl-D-seryl)amino]cyclohexa-1,5-diene-1-carboxamide |
| Formula: | C29 H42 N6 O9 |
| Formal charge: | 0 |
| Formula weight: | 618.679 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(2-methyl-L-seryl)amino]benzamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(2~{S})-2-azanyl-2-methyl-3-oxidanyl-propanoyl]amino]-~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1OC(CCC1OC2C(C(C(C(C)O2)N(C)C)O)O)N4C=CC(NC(=O)c3ccc(cc3)NC(C(C)(CO)N)=O)=NC4=O |
| InChI | InChI | 1.03 | InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | HDNVYHWHCVTDIV-ZENIWSRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1O[C@H](CC[C@@H]1O[C@H]2O[C@H](C)[C@H]([C@H](O)[C@H]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4 |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](CC[CH]1O[CH]2O[CH](C)[CH]([CH](O)[CH]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C](C)(N)CO)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)c3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)c3ccc(cc3)NC(=O)C(C)(CO)N)OC4C(C(C(C(O4)C)N(C)C)O)O |
