PRD_001213
Summary
| Name: | PK(NLE)DN(DVA) peptide |
| Formula: | C30 H51 N8 O9 |
| Fomular weight: | 667.774 |
| Component type: | peptide-like |
| Polymer sequences: | PRO, LYS, NLE, ASP, ASN, DVA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo(L-alpha-aspartyl-L-asparaginyl-D-valyl-L-prolyl-6-ammonio-L-norleucyl-L-norleucyl) |
| OpenEye OEToolkits | 1.7.6 | 4-[(3R,6S,9S,12S,15S,18S)-6-(2-azanyl-2-oxidanylidene-ethyl)-12-butyl-9-(2-hydroxy-2-oxoethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)N1)CCCC)CCCC[NH3+])CCC2)C(C)C)CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C30H50N8O9/c1-4-5-9-17-26(43)36-20(15-23(40)41)27(44)35-19(14-22(32)39)28(45)37-24(16(2)3)30(47)38-13-8-11-21(38)29(46)34-18(25(42)33-17)10-6-7-12-31/h16-21,24H,4-15,31H2,1-3H3,(H2,32,39)(H,33,42)(H,34,46)(H,35,44)(H,36,43)(H,37,45)(H,40,41)/p+1/t17-,18-,19-,20-,21-,24?/m0/s1 |
| InChIKey | InChI | 1.03 | BRTIMZNCUWOHGK-KBLDVUDSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(C)C |
| SMILES | CACTVS | 3.385 | CCCC[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCCC[NH3+])C(C)C)CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCC[NH3+])C(C)C)CC(=O)N)CC(=O)O |
