PRD_001045
Summary
| Name: | TMC-95A mimic ligand yCP:4a chain P |
| Formula: | C43 H47 N5 O9 |
| Fomular weight: | 777.861 |
| Component type: | peptide-like |
| Polymer sequences: | TY5, ALA, RE0, ABN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000340 |
| Program | Version | Name |
| ACDLabs | 12.01 | O-benzyl-N-(5-carboxypentanoyl)-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | 6-oxidanylidene-6-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3R)-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]amino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C43H47N5O9/c1-28(39(52)47-36(40(53)44-26-30-12-4-2-5-13-30)25-43(56)33-16-8-9-17-34(33)48-42(43)55)45-41(54)35(46-37(49)18-10-11-19-38(50)51)24-29-20-22-32(23-21-29)57-27-31-14-6-3-7-15-31/h2-9,12-17,20-23,28,35-36,56H,10-11,18-19,24-27H2,1H3,(H,44,53)(H,45,54)(H,46,49)(H,47,52)(H,48,55)(H,50,51)/t28-,35-,36-,43+/m0/s1 |
| InChIKey | InChI | 1.03 | ATAFEHIVCDUDNG-MPZLWCBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCC(O)=O)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)CCCCC(O)=O)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)CCCCC(=O)O |
| 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)CCCCC(=O)O |
