PRD_001257
Summary
| Name: | para-guanidinomethyl-phenylacetyl-Arg-(3-methylvaline)-Arg-(amidomethyl)benzamidine |
| Formula: | C36 H59 N15 O4 |
| Fomular weight: | 765.952 |
| Component type: | peptide-like |
| Polymer sequences: | 2UE, ARG, TBG, ARG, 00S |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~5~-[amino(iminio)methyl]-N~2~-{[3-(carbamimidamidomethyl)phenyl]acetyl}-L-ornithyl-3-methyl-L-valyl-N~5~-[amino(iminio)methyl]-N-(4-carbamimidoylbenzyl)-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[2-[3-(carbamimidamidomethyl)phenyl]ethanoylamino]pentanoyl]amino]-3,3-dimethyl-butanoyl]amino]-5-[(4-carbamimidoylphenyl)methylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NC(=O)C(NC(=O)Cc2cccc(c2)CNC(=[N@H])N)CCCNC(=[NH2+])\N)C(C)(C)C)CCCNC(=[NH2+])/N |
| InChI | InChI | 1.03 | InChI=1S/C36H57N15O4/c1-36(2,3)28(32(55)50-25(9-5-15-45-33(39)40)30(53)47-19-21-11-13-24(14-12-21)29(37)38)51-31(54)26(10-6-16-46-34(41)42)49-27(52)18-22-7-4-8-23(17-22)20-48-35(43)44/h4,7-8,11-14,17,25-26,28H,5-6,9-10,15-16,18-20H2,1-3H3,(H3,37,38)(H,47,53)(H,49,52)(H,50,55)(H,51,54)(H4,39,40,45)(H4,41,42,46)(H4,43,44,48)/p+2/t25-,26-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | GFBHVKORKRTNDT-NSVAZKTRSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc1cccc(CNC(N)=N)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)Cc1cccc(CNC(N)=N)c1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)Cc2cccc(c2)CNC(=N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)Cc2cccc(c2)CNC(=N)N |
