PRD_000201
Summary
| Name: | Alpha-Amanitin |
| Formula: | C39 H54 N10 O14 S |
| Fomular weight: | 918.97 |
| Component type: | peptide-like |
| Polymer sequences: | ILX, TRX, GLY, ILE, GLY, CSX, ASN, HYP |
| Non-polymer components: | |
| BIRD class: | Toxin |
| Represented as: | polymer |
| Compound Details: | ALPHA-AMANITIN, AN AMATOXIN, IS A DI-CYCLIC PEPTIDE. HERE, ALPHA-AMANITIN IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | ALPHA-AMANITIN, IS AN 8 AMINO-ACID PEPTIDE. THE OUTER LOOP IS FORMED BY A PEPTIDE BOND BETWEEN THE C- AND THE N-TERMINI. THE SIDE-CHAINS OF RESIDUES 2 AND 8 ARE LINKED TO FORM THE INNER LOOP. |
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2R,6S,9S,11R,18R,21R,23aR,29S)-29-[(2R)-butan-2-yl]-21-[(2S,3R)-3,4-dihydroxybutan-2-yl]-2,14-dihydroxy-11-oxido-5,8,20,23,24,27,30,33-octaoxo-1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N1CC(O)CC1C(=O)NC(C(=O)NC5C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CC(=O)N)CS(=O)c4c(c3ccc(O)cc3n4)C5)C(C)CC)C(C)C(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23?,24?,25?,26?,27?,31?,32?,64-/m1/s1 |
| InChIKey | InChI | 1.03 | CIORWBWIBBPXCG-WSDFCRJBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)CNC(=O)[CH]2Cc3c([nH]c4cc(O)ccc34)[S](=O)C[CH](NC(=O)CNC1=O)C(=O)N[CH](CC(N)=O)C(=O)N5C[CH](O)C[CH]5C(=O)N[CH]([CH](C)[CH](O)CO)C(=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)c3c(c4ccc(cc4[nH]3)O)C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NCC(=O)NC2CS(=O)c3c(c4ccc(cc4[nH]3)O)CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C5CC(CN5C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O |
