PRD_002342
Summary
| Name: | |
| Formula: | C51 H66 N14 O11 |
| Fomular weight: | 1051.157 |
| Component type: | peptide-like |
| Polymer sequences: | TRP, ASN, UX8, THR, LYS, ARG, PHE |
| Non-polymer components: | |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C51H64N14O11/c1-24(66)39-47(71)64-41(48(72)60-33(12-7-17-57-51(55)56)45(69)62-36(50(74)75)18-25-8-3-2-4-9-25)28(11-6-16-52)26-14-15-30-31(23-58-34(30)20-26)43-42(49(73)63-39)65-46(70)35(21-38(54)67)61-44(68)32(53)19-27-22-59-40-29(27)10-5-13-37(40)76-43/h2-5,8-10,13-15,20,22-24,28,32-33,35-36,39,41-43,58-59,66H,6-7,11-12,16-19,21,52-53H2,1H3,(H2,54,67)(H,60,72)(H,61,68)(H,62,69)(H,63,73)(H,64,71)(H,65,70)(H,74,75)(H4,55,56,57)/p+2/t24-,28+,32+,33+,35+,36+,39+,41+,42+,43-/m1/s1 |
| InChIKey | InChI | 1.06 | TUNJEXSELGUFLJ-PBCXGEOESA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc3c[nH]c4c(O[C@@H]2c5c[nH]c6cc(ccc56)[C@H](CCC[NH3+])[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc7ccccc7)C(O)=O)cccc34 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]1NC(=O)[CH]2NC(=O)[CH](CC(N)=O)NC(=O)[CH](N)Cc3c[nH]c4c(O[CH]2c5c[nH]c6cc(ccc56)[CH](CCC[NH3+])[CH](NC1=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc7ccccc7)C(O)=O)cccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@H]1C(=O)N[C@@H](C(c2ccc3c(c2)[nH]cc3[C@@H]4[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@H](Cc5c[nH]c6c5cccc6O4)N)CC(=O)N)CCC[NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](Cc7ccccc7)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1C(=O)NC(C(c2ccc3c(c2)[nH]cc3C4C(C(=O)N1)NC(=O)C(NC(=O)C(Cc5c[nH]c6c5cccc6O4)N)CC(=O)N)CCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc7ccccc7)C(=O)O)O |
