PRD_002239
Summary
| Name: | N-[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]-L-valyl-L-leucyl-N-[(3R)-7-amino-2-oxoheptan-3-yl]-L-threoninamide |
| Formula: | C32 H57 N7 O7 S |
| Fomular weight: | 683.903 |
| Component type: | peptide-like |
| Polymer sequences: | BTN, VAL, LEU, THR, CKC |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]-L-valyl-L-leucyl-N-[(3R)-7-amino-2-oxoheptan-3-yl]-L-threoninamide |
| OpenEye OEToolkits | 2.0.5 | (2~{S})-2-[[(2~{S})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methyl-butanoyl]amino]-~{N}-[(2~{S},3~{R})-1-[[(3~{S})-7-azanyl-2-oxidanylidene-heptan-3-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CCCCC1SCC2NC(=O)NC12)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(C)=O)CCCCN)C(O)C)CC(C)C)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C32H57N7O7S/c1-17(2)15-22(29(43)38-27(20(6)41)31(45)34-21(19(5)40)11-9-10-14-33)35-30(44)26(18(3)4)37-25(42)13-8-7-12-24-28-23(16-47-24)36-32(46)39-28/h17-18,20-24,26-28,41H,7-16,33H2,1-6H3,(H,34,45)(H,35,44)(H,37,42)(H,38,43)(H2,36,39,46)/t20-,21+,22+,23?,24?,26+,27+,28?/m1/s1 |
| InChIKey | InChI | 1.06 | YDHZUTMXSSCDLV-HUBCPVCKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCC1SCC2NC(=O)NC12)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(=O)CCCCC1SCC2NC(=O)NC12)C(C)C)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CCCCN)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)C)NC(=O)C(C(C)C)NC(=O)CCCCC1C2C(CS1)NC(=O)N2 |
