PRD_001078
Summary
| Name: | Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2 |
| Formula: | C23 H38 N9 O5 S |
| Fomular weight: | 552.67 |
| Component type: | peptide-like |
| Polymer sequences: | MPT, DPP, DAR, GLY, DPN, 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]-D-ornithylglycyl-D-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4R)-5-[[2-[[(2R)-1-azanyl-1-oxidanylidene-3-phenyl-propan-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)Cc1ccccc1)CCCNC(=[NH2+])\N)CCS |
| InChI | InChI | 1.03 | InChI=1S/C23H37N9O5S/c24-15(12-29-18(33)8-10-38)21(36)32-16(7-4-9-28-23(26)27)22(37)30-13-19(34)31-17(20(25)35)11-14-5-2-1-3-6-14/h1-3,5-6,15-17,38H,4,7-13,24H2,(H2,25,35)(H,29,33)(H,30,37)(H,31,34)(H,32,36)(H4,26,27,28)/p+1/t15-,16+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | KVSMZXZGQXJTRJ-GVDBMIGSSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CNC(=O)CCS)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(N)=O |
| SMILES | CACTVS | 3.370 | N[CH](CNC(=O)CCS)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](Cc1ccccc1)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)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 | c1ccc(cc1)CC(C(=O)N)NC(=O)CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CNC(=O)CCS)N |
