PRD_002373
Summary
| Name: | ACE-VAL-ARG-MET-B2A |
| Formula: | C20 H41 B N7 O6 S |
| Fomular weight: | 518.459 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, ARG, MET, B2A |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{S})-4-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-5-[[(2~{S})-1-[[(1~{R})-1-(dihydroxyboranyl)ethyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H40BN7O6S/c1-11(2)16(26-13(4)29)19(32)28-14(7-6-9-24-20(22)23)18(31)27-15(8-10-35-5)17(30)25-12(3)21(33)34/h11-12,14-16,33-34H,6-10H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H,28,32)(H4,22,23,24)/p+1/t12-,14-,15-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | QVHDUUYDJLWIFG-TUUVXOQKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](C)B(O)O |
| SMILES | CACTVS | 3.385 | CSCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(C)=O)C(C)C)C(=O)N[CH](C)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](C(C)C)NC(=O)C)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(C)NC(=O)C(CCSC)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)C)NC(=O)C)(O)O |
