PRD_000814
Summary
| Name: | N-{[(3R,4R,7S,10R,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}glycine |
| Formula: | C23 H34 N4 O8 |
| Fomular weight: | 494.538 |
| Component type: | peptide-like |
| Polymer sequences: | 0EA, VAL, 0E5, GLY |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | Inhibitor of microtubule assembly |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(3R,4R,7S,10R,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}glycine |
| OpenEye OEToolkits | 1.7.6 | 2-[[(2R,3S,6S,9S,10R)-10-ethyl-10-methyl-3-(methylamino)-2,13-bis(oxidanyl)-4,7-bis(oxidanylidene)-6-propan-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-9-yl]carbonylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CNC(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2ccc(O)c(OC1(C)CC)c2)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)/t16?,17?,18?,19?,23-/m1/s1 |
| InChIKey | InChI | 1.03 | GDXLZSYACWZHOC-UUIBSVBUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(O)=O |
| SMILES | CACTVS | 3.370 | CC[C]1(C)Oc2cc(ccc2O)[CH](O)[CH](NC)C(=O)N[CH](C(C)C)C(=O)N[CH]1C(=O)NCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c2ccc(c(c2)O1)O)O)NC)C(C)C)C(=O)NCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1(C(NC(=O)C(NC(=O)C(C(c2ccc(c(c2)O1)O)O)NC)C(C)C)C(=O)NCC(=O)O)C |
