PRD_001073
Summary
| Name: | Thiocillin GE2270 analogue NVP-LDK733 |
| Formula: | C55 H64 N13 O11 S6 |
| Fomular weight: | 1275.567 |
| Component type: | peptide-like |
| Polymer sequences: | SER, BB9, MEN, BB6, VAL, BB7, GLY, BB8, BB9, BB9, MH6, 9BB |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | THE GE2270A-LIKE ANTIBIOTIC COMPOUND IS REPRESENTED AS POLYMER. THE FIRST 11 RESIDUES OF THE ANTIBIOTIC ARE IDENTICAL TO THE CORRESPONDING RESIDUES IN GE2270A, WITH ONLY THE LAST RESIDUE MODIFIED |
| Families: | FAM_000096 |
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-[({(2S)-2-[(2R,6S,11S,12R,18R,19S,25R,26R,35S,36S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1~2,5~.1~12,15~.1~19,22~.1~26,29~.0~6,11~]tritetraconta-1(38),4,7,14,21,28-hexaen-8-yl]-2,3-dihydro-1,3-thiazol-4-yl}carbamoyl)oxy]cyclohexanecarboxylic acid (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C%10CCC(OC(=O)NC=1NC(SC=1)C8=NC7C=2NC(SC=2)C=3NC(SC=3)C(NC(=O)CNC(=O)C4=C(SC(N4)C(NC(=O)C5=C(SC(N5)C(NC(=O)C=6NC(SC=6)C7CC8)CC(=O)NC)C)C(C)C)COC)C(O)c9ccccc9)CC%10 |
| InChI | InChI | 1.03 | InChI=1S/C55H71N13O11S6/c1-24(2)39-53-68-42(35(85-53)19-78-5)46(73)57-18-38(70)65-43(44(71)26-9-7-6-8-10-26)52-62-34(22-82-52)50-60-32(20-81-50)41-29(15-16-30(58-41)49-63-36(23-83-49)64-55(77)79-28-13-11-27(12-14-28)54(75)76)48-61-33(21-80-48)45(72)59-31(17-37(69)56-4)51-67-40(25(3)84-51)47(74)66-39/h6-10,20-24,27-29,31,39,41,43-44,48-53,60-63,67-68,71H,11-19H2,1-5H3,(H,56,69)(H,57,73)(H,59,72)(H,64,77)(H,65,70)(H,66,74)(H,75,76) |
| InChIKey | InChI | 1.03 | DCJKZCJKYCWHDS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)C[C@@H]1NC(=O)C2=CS[C](N2)[C@H]3CCC(=N[C]3C4=CS[C](N4)C5=CS[C](N5)[C@@H](NC(=O)CNC(=O)C6=C(COC)S[C](N6)[C@@H](NC(=O)C7=C(C)S[C]1N7)C(C)C)[C@@H](O)c8ccccc8)[C]9NC(=CS9)NC(=O)O[C@H]%10CC[C@@H](CC%10)C(O)=O |
| SMILES | CACTVS | 3.370 | CNC(=O)C[CH]1NC(=O)C2=CS[C](N2)[CH]3CCC(=N[C]3C4=CS[C](N4)C5=CS[C](N5)[CH](NC(=O)CNC(=O)C6=C(COC)S[C](N6)[CH](NC(=O)C7=C(C)S[C]1N7)C(C)C)[CH](O)c8ccccc8)[C]9NC(=CS9)NC(=O)O[CH]%10CC[CH](CC%10)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C2C(=O)N[C@H]([C]3NC(=C(S3)COC)C(=O)NCC(=O)N[C@H]([C]4NC(=CS4)[C]5NC(=CS5)[C]6[C@H](CCC(=N6)[C]7NC(=CS7)NC(=O)OC8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)N[C@H]([C](N2)S1)CC(=O)NC)[C@H](c1ccccc1)O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C2C(=O)NC([C]3NC(=C(S3)COC)C(=O)NCC(=O)NC([C]4NC(=CS4)[C]5NC(=CS5)[C]6C(CCC(=N6)[C]7NC(=CS7)NC(=O)OC8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)NC([C](N2)S1)CC(=O)NC)C(c1ccccc1)O)C(C)C |
