PRD_002384
Summary
| Name: | |
| Formula: | C58 H95 N15 O15 |
| Fomular weight: | 1242.466 |
| Component type: | peptide-like |
| Polymer sequences: | ZAE, ILE, SER, DGN, 28J, ILE, SER, DTH, ALA, EI4, ILE |
| Non-polymer components: | |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-~{N}-[(2~{R},3~{S})-1-[[(2~{S},3~{S})-1-[[(2~{S})-1-[[(3~{S},6~{S},9~{S},12~{R},13~{S})-6-[[(4~{S})-2-azanylideneimidazolidin-4-yl]methyl]-3-[(2~{S})-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetrakis(oxidanylidene)-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]-2-[[(2~{S})-2-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30-,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+/m0/s1 |
| InChIKey | InChI | 1.06 | LMBFAGIMSUYTBN-MPZNNTNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]2[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]3CNC(=N)N3)NC(=O)[C@H](C)NC2=O)[C@@H](C)CC |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](Cc1ccccc1)NC)C(=O)N[CH](CO)C(=O)N[CH](CCC(N)=O)C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CO)C(=O)N[CH]2[CH](C)OC(=O)[CH](NC(=O)[CH](C[CH]3CNC(=N)N3)NC(=O)[CH](C)NC2=O)[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\1/NC[C@@H](N1)C[C@H]2C(=O)N[C@H](C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N2)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc3ccccc3)NC)C)[C@@H](C)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)CC2CNC(=N)N2)C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(Cc3ccccc3)NC)C |
