PRD_002311
Summary
| Name: | ACE-MVA-MP8-NZC-LEU-MP8-LEU-MVA-PRO-MLU-GLY |
| Formula: | C57 H96 N10 O12 |
| Fomular weight: | 1113.432 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, MVA, MP8, NZC, LEU, MP8, LEU, MVA, PRO, MLU, GLY |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-[ethanoyl(methyl)amino]-3-methyl-butanoyl]-~{N},4-dimethyl-~{N}-[(3~{S},6~{S},9~{S},11~{R},15~{S},18~{S},19~{R},25~{R},28~{S})-4,11,19,26-tetramethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octakis(oxidanylidene)-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C57H96N10O12/c1-30(2)22-39-52(73)63(17)47(34(9)10)56(77)65-21-19-20-41(65)54(75)62(16)42(24-32(5)6)49(70)58-27-45(69)79-37(13)48(51(72)60-40(23-31(3)4)53(74)66-28-35(11)25-43(66)50(71)59-39)64(18)55(76)44-26-36(12)29-67(44)57(78)46(33(7)8)61(15)38(14)68/h30-37,39-44,46-48H,19-29H2,1-18H3,(H,58,70)(H,59,71)(H,60,72)/t35-,36-,37-,39+,40+,41+,42-,43+,44+,46+,47+,48+/m1/s1 |
| InChIKey | InChI | 1.06 | JSNIAKPKPNJUEP-BHYOTPSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N(C)C1=O)N(C)C(=O)[C@@H]4C[C@@H](C)CN4C(=O)[C@H](C(C)C)N(C)C(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH]2C[CH](C)CN2C(=O)[CH](CC(C)C)NC(=O)[CH]([CH](C)OC(=O)CNC(=O)[CH](CC(C)C)N(C)C(=O)[CH]3CCCN3C(=O)[CH](C(C)C)N(C)C1=O)N(C)C(=O)[CH]4C[CH](C)CN4C(=O)[CH](C(C)C)N(C)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)N([C@@H](C(=O)NCC(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2C1)CC(C)C)N(C)C(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)C)N(C)C(=O)C)C)C)CC(C)C)C)C(C)C)C)CC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC2C(=O)NC(C(=O)N(C(C(=O)N3CCCC3C(=O)N(C(C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)N2C1)CC(C)C)N(C)C(=O)C4CC(CN4C(=O)C(C(C)C)N(C)C(=O)C)C)C)CC(C)C)C)C(C)C)C)CC(C)C |
