PRD_002043
Summary
| Name: | Goblin1 |
| Formula: | C34 H60 N8 O12 |
| Fomular weight: | 772.887 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, THR, PRO, VAL, SRZ, THR, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.0 | (2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-(3-oxidanylpropoxy)propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H60N8O12/c1-16(2)24(37-21(8)46)32(51)41-27(20(7)45)34(53)42-12-9-11-23(42)30(49)39-25(17(3)4)31(50)38-22(15-54-14-10-13-43)29(48)40-26(19(6)44)33(52)36-18(5)28(35)47/h16-20,22-27,43-45H,9-15H2,1-8H3,(H2,35,47)(H,36,52)(H,37,46)(H,38,50)(H,39,49)(H,40,48)(H,41,51)/t18-,19+,20+,22-,23-,24-,25-,26-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | NQNHVWQDXCFSJO-CWEOHQMTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](COCCCO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(C)=O)C(=O)N[CH]([CH](C)O)C(=O)N1CCC[CH]1C(=O)N[CH](C(C)C)C(=O)N[CH](COCCCO)C(=O)N[CH]([CH](C)O)C(=O)N[CH](C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](COCCCO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(COCCCO)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N)NC(=O)C |
