PRD_000420
Summary
| Name: | AC-ARG-GLU-LYS-BOROARG PEPTIDYL BORONIC ACID INHIBITOR |
| Formula: | C24 H50 B N11 O8 |
| Fomular weight: | 631.534 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ARG, GLU, LYS, BOR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000283 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-6-ammonio-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-norleucinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(B(O)O)CCCNC(=[N@H])N)CCCC[NH3+])CCC(=O)O)C(NC(=O)C)CCCNC(=[NH2+])\N |
| InChI | InChI | 1.03 | InChI=1S/C24H48BN11O8/c1-14(37)33-15(7-4-12-31-23(27)28)20(40)35-17(9-10-19(38)39)21(41)34-16(6-2-3-11-26)22(42)36-18(25(43)44)8-5-13-32-24(29)30/h15-18,43-44H,2-13,26H2,1H3,(H,33,37)(H,34,41)(H,35,40)(H,36,42)(H,38,39)(H4,27,28,31)(H4,29,30,32)/p+2 |
| InChIKey | InChI | 1.03 | OGTYCVYRIQDSQQ-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=N)B(O)O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=N)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(CCCNC(=N)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C)(O)O |
