PRD_000821
Summary
| Name: | SLKIDNMD peptide |
| Formula: | C38 H65 N10 O14 S |
| Fomular weight: | 918.046 |
| Component type: | peptide-like |
| Polymer sequences: | SER, 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-alpha-aspartyl-L-asparaginyl-L-methionyl-L-alpha-aspartyl-L-seryl-L-leucyl-6-ammonio-L-norleucyl-L-isoleucyl) |
| 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]-20-(hydroxymethyl)-8,17-bis(2-hydroxy-2-oxoethyl)-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)CO |
| InChI | InChI | 1.03 | InChI=1S/C38H64N10O14S/c1-6-19(4)30-38(62)46-25(16-29(53)54)35(59)44-23(14-27(40)50)34(58)42-21(10-12-63-5)31(55)45-24(15-28(51)52)36(60)47-26(17-49)37(61)43-22(13-18(2)3)33(57)41-20(32(56)48-30)9-7-8-11-39/h18-26,30,49H,6-17,39H2,1-5H3,(H2,40,50)(H,41,57)(H,42,58)(H,43,61)(H,44,59)(H,45,55)(H,46,62)(H,47,60)(H,48,56)(H,51,52)(H,53,54)/p+1/t19-,20?,21?,22?,23?,24?,25-,26?,30-/m0/s1 |
| InChIKey | InChI | 1.03 | BZTKQYIEQSOXEY-WKBKJAKYSA-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](CO)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](CO)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)CO)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)CO)CC(=O)O)CCSC)CC(=O)N)CC(=O)O |
