PRD_000824
Summary
| Name: | SLKIDNED peptide |
| Formula: | C38 H63 N10 O16 |
| Fomular weight: | 915.964 |
| Component type: | peptide-like |
| Polymer sequences: | SER, LEU, LYS, ILE, ASP, ASN, GLU, 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-alpha-glutamyl-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)-14-(3-hydroxy-3-oxopropyl)-23-(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)CCC(=O)O)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)CO |
| InChI | InChI | 1.03 | InChI=1S/C38H62N10O16/c1-5-18(4)30-38(64)46-24(15-29(55)56)35(61)44-22(13-26(40)50)34(60)42-20(9-10-27(51)52)31(57)45-23(14-28(53)54)36(62)47-25(16-49)37(63)43-21(12-17(2)3)33(59)41-19(32(58)48-30)8-6-7-11-39/h17-25,30,49H,5-16,39H2,1-4H3,(H2,40,50)(H,41,59)(H,42,60)(H,43,63)(H,44,61)(H,45,57)(H,46,64)(H,47,62)(H,48,58)(H,51,52)(H,53,54)(H,55,56)/p+1/t18-,19?,20?,21?,22?,23?,24-,25?,30-/m0/s1 |
| InChIKey | InChI | 1.03 | IWOCGMWDCLGDRK-JXMQUJSMSA-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](CCC(O)=O)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](CCC(O)=O)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)CCC(=O)O)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)CCC(=O)O)CC(=O)N)CC(=O)O |
