PRD_001105
Summary
| Name: | TMC-95A mimic ligand 2c |
| Formula: | C42 H47 N5 O8 |
| Fomular weight: | 749.851 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, TY5, ALA, RE3, ABN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000340 |
| Program | Version | Name |
| ACDLabs | 12.01 | O-benzyl-N-(tert-butoxycarbonyl)-L-tyrosyl-L-alanyl-N-benzyl-3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C42H47N5O8/c1-27(36(48)45-35(37(49)43-25-29-13-7-5-8-14-29)24-42(53)32-17-11-12-18-33(32)46-39(42)51)44-38(50)34(47-40(52)55-41(2,3)4)23-28-19-21-31(22-20-28)54-26-30-15-9-6-10-16-30/h5-22,27,34-35,53H,23-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)(H,47,52)/t27?,34?,35?,42-/m0/s1 |
| InChIKey | InChI | 1.03 | LEFDHTPNDGQXKD-PUYABWSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5 |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C[C@@]1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)OCc5ccccc5)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(CC1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)C(Cc4ccc(cc4)OCc5ccccc5)NC(=O)OC(C)(C)C |
