PRD_001080
Summary
| Name: | Peptide inhibitor MPT-DPP-ARG-G-LEU-NH2 |
| Formula: | C20 H40 N9 O5 S |
| Fomular weight: | 518.654 |
| Component type: | peptide-like |
| Polymer sequences: | MPT, DPP, ARG, GLY, LEU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3-sulfanylpropanoyl)amino]-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithylglycyl-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[2-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-[[(2S)-2-azanyl-3-(3-sulfanylpropanoylamino)propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)CC(C)C)CCCNC(=[NH2+])\N)CCS |
| InChI | InChI | 1.03 | InChI=1S/C20H39N9O5S/c1-11(2)8-14(17(22)32)28-16(31)10-27-19(34)13(4-3-6-25-20(23)24)29-18(33)12(21)9-26-15(30)5-7-35/h11-14,35H,3-10,21H2,1-2H3,(H2,22,32)(H,26,30)(H,27,34)(H,28,31)(H,29,33)(H4,23,24,25)/p+1/t12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | VREFBLRHTPWEET-IHRRRGAJSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CNC(=O)CCS)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](N)CNC(=O)CCS)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CNC(=O)CCS)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)N)NC(=O)CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CNC(=O)CCS)N |
