PRD_002319
Summary
| Name: | (6D6)PPKRIA(NH2), DC100-1 |
| Formula: | C48 H84 N18 O11 |
| Fomular weight: | 1089.295 |
| Component type: | peptide-like |
| Polymer sequences: | 6D6, PRO, PRO, LYS, ARG, ILE, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]propyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-6-azaniumyl-hexanoyl]amino]-5-[[(2~{S},3~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C48H82N18O11/c1-4-26(2)34(44(73)59-27(3)39(52)69)62-42(71)30(12-7-17-55-48(53)54)60-41(70)29(11-5-6-16-49)61-43(72)31-13-9-21-65(31)45(74)32-14-8-19-64(32)20-10-18-63(22-15-28(50)47(75)76)23-33-36(67)37(68)46(77-33)66-25-58-35-38(51)56-24-57-40(35)66/h24-34,36-37,46,67-68H,4-23,49-50H2,1-3H3,(H2,52,69)(H,59,73)(H,60,70)(H,61,72)(H,62,71)(H,75,76)(H2,51,56,57)(H4,53,54,55)/p+2/t26-,27-,28-,29-,30-,31-,32-,33+,34-,36+,37+,46+/m0/s1 |
| InChIKey | InChI | 1.06 | SRDZGAINBRYGQH-VZMVMXEKSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2CCCN(CC[C@H](N)C(O)=O)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N[C@@H](C)C(N)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2CCCN(CC[CH](N)C(O)=O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(=O)N[CH](C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2CCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C2CCCN2CCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
