PRD_002315
Summary
| Name: | 4HP-PRO-LYS-ARG-NH2, BM-30 |
| Formula: | C25 H42 N8 O5 |
| Fomular weight: | 534.652 |
| Component type: | peptide-like |
| Polymer sequences: | 4HP, PRO, LYS, ARG, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-1-[2-(4-hydroxyphenyl)ethanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-5-azanyl-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H40N8O5/c26-12-2-1-5-19(23(37)31-18(22(27)36)6-3-13-30-25(28)29)32-24(38)20-7-4-14-33(20)21(35)15-16-8-10-17(34)11-9-16/h8-11,18-20,34H,1-7,12-15,26H2,(H2,27,36)(H,31,37)(H,32,38)(H4,28,29,30)/p+2/t18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | OTJOBCMTWIFWOC-UFYCRDLUSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)Cc2ccc(O)cc2)C(N)=O |
| SMILES | CACTVS | 3.385 | NC(=[NH2+])NCCC[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]1CCCN1C(=O)Cc2ccc(O)cc2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)N2CCCC2C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)N)O |
