PRD_000822
Summary
| Name: | ALKIDNMD peptide |
| Formula: | C38 H65 N10 O13 S |
| Fomular weight: | 902.047 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, LEU, LYS, ILE, ASP, ASN, MET, 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-methionyl-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-23-(2-methylpropyl)-14-(2-methylsulfanylethyl)-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)CCSC)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C38H64N10O13S/c1-7-19(4)30-38(61)47-26(17-29(52)53)37(60)45-24(15-27(40)49)36(59)43-22(11-13-62-6)32(55)46-25(16-28(50)51)34(57)41-20(5)31(54)44-23(14-18(2)3)35(58)42-21(33(56)48-30)10-8-9-12-39/h18-26,30H,7-17,39H2,1-6H3,(H2,40,49)(H,41,57)(H,42,58)(H,43,59)(H,44,54)(H,45,60)(H,46,55)(H,47,61)(H,48,56)(H,50,51)(H,52,53)/p+1/t19-,20?,21?,22?,23?,24?,25?,26-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | RWZWJBTXFGUBHV-PKYZAPEYSA-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](CCSC)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](CCSC)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)CCSC)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)CCSC)CC(=O)N)CC(=O)O |
