PRD_002304
Summary
| Name: | N2-{[4-(carbamimidamidomethyl)phenyl]acetyl}-L-arginyl-L-arginyl-N-[(4-carbamimidoylphenyl)methyl]-L-argininamide |
| Formula: | C36 H61 N18 O4 |
| Fomular weight: | 809.988 |
| Component type: | peptide-like |
| Polymer sequences: | 2UE, ARG, ARG, ARG, 00S |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{S})-4-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[2-[4-(carbamimidamidomethyl)phenyl]ethanoylamino]pentanoyl]amino]pentanoyl]amino]-5-[(4-carbamimidoylphenyl)methylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H58N18O4/c37-29(38)24-13-11-23(12-14-24)19-50-30(56)25(4-1-15-47-33(39)40)53-32(58)27(6-3-17-49-35(43)44)54-31(57)26(5-2-16-48-34(41)42)52-28(55)18-21-7-9-22(10-8-21)20-51-36(45)46/h7-14,25-27H,1-6,15-20H2,(H3,37,38)(H,50,56)(H,52,55)(H,53,58)(H,54,57)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)(H4,45,46,51)/p+3/t25-,26-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | GTWQSCGOMODNPR-QKDODKLFSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCc1ccc(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N)cc1 |
| SMILES | CACTVS | 3.385 | NC(=N)NCc1ccc(CC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)Cc2ccc(cc2)CN/C(=N/[H])/N)\N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCc2ccc(cc2)C(=N)N)CNC(=N)N |
