PRD_002298
Summary
| Name: | N2-[4-(carbamimidamidomethyl)phenyl]acetyl-D-lysyl-L-lysyl-D-arginine |
| Formula: | C28 H51 N11 O5 |
| Fomular weight: | 621.775 |
| Component type: | peptide-like |
| Polymer sequences: | 2UE, DLY, LYS, DAR |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{R})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{R})-6-azanyl-2-[2-[4-(carbamimidamidomethyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H49N11O5/c29-13-3-1-6-20(37-23(40)16-18-9-11-19(12-10-18)17-36-28(33)34)24(41)38-21(7-2-4-14-30)25(42)39-22(26(43)44)8-5-15-35-27(31)32/h9-12,20-22H,1-8,13-17,29-30H2,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,31,32,35)(H4,33,34,36)/p+2/t20-,21+,22-/m1/s1 |
| InChIKey | InChI | 1.06 | ANDLDIBVPOMSJO-BHIFYINESA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H](NC(=O)Cc1ccc(CNC(N)=N)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.385 | NCCCC[CH](NC(=O)Cc1ccc(CNC(N)=N)cc1)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCc1ccc(cc1)CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)NC(CCCCN)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)CNC(=N)N |
