PRD_000818
Summary
| Name: | ALKIDNLD peptide |
| Formula: | C39 H67 N10 O13 |
| Fomular weight: | 884.008 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, LEU, LYS, ILE, ASP, ASN, LEU, ASP |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000361 |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo(L-alanyl-L-leucyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl) |
| OpenEye OEToolkits | 1.7.6 | 4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-8,17-bis(2-hydroxy-2-oxoethyl)-20-methyl-14,23-bis(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C39H66N10O13/c1-8-20(6)31-39(62)48-27(17-30(53)54)38(61)46-25(15-28(41)50)37(60)45-24(14-19(4)5)36(59)47-26(16-29(51)52)34(57)42-21(7)32(55)44-23(13-18(2)3)35(58)43-22(33(56)49-31)11-9-10-12-40/h18-27,31H,8-17,40H2,1-7H3,(H2,41,50)(H,42,57)(H,43,58)(H,44,55)(H,45,60)(H,46,61)(H,47,59)(H,48,62)(H,49,56)(H,51,52)(H,53,54)/p+1/t20-,21?,22-,23?,24?,25?,26?,27-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | OZKRNHSSPAXWOX-BGSWFRKRSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(C)C)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])CC(C)C)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
