D8K
Summary
| Name: | ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide |
| Formula: | C27 H33 F N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 572.585 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H33FN6O7/c1-15-11-20(33-41-15)25(38)32-21-13-29-27(40)22-3-2-10-34(22)23(36)9-8-18(14-35)30-24(37)19(31-26(21)39)12-16-4-6-17(28)7-5-16/h4-7,11,18-19,21-22,35H,2-3,8-10,12-14H2,1H3,(H,29,40)(H,30,37)(H,31,39)(H,32,38)/t18-,19-,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | XGIISLQJIYRWPH-BLKABHOGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(c1)C(=O)N[C@H]2CNC(=O)[C@H]3CCCN3C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc4ccc(F)cc4)NC2=O |
| SMILES | CACTVS | 3.385 | Cc1onc(c1)C(=O)N[CH]2CNC(=O)[CH]3CCCN3C(=O)CC[CH](CO)NC(=O)[CH](Cc4ccc(F)cc4)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(no1)C(=O)N[C@H]2CNC(=O)[C@H]3CCCN3C(=O)CC[C@H](NC(=O)[C@@H](NC2=O)Cc4ccc(cc4)F)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(no1)C(=O)NC2CNC(=O)C3CCCN3C(=O)CCC(NC(=O)C(NC2=O)Cc4ccc(cc4)F)CO |
