PRD_001044
Summary
| Name: | TMC-95A mimic ligand yCP:3a |
| Formula: | C60 H80 N8 O11 |
| Fomular weight: | 1089.324 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, ACA, ACA, ACA, 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-(2,2-dimethyl-4,11,18,25-tetraoxo-3-oxa-5,12,19-triazapentacosan-25-yl)-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 | tert-butyl N-[6-oxidanylidene-6-[[6-oxidanylidene-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]hexyl]amino]hexyl]amino]hexyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=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/C60H80N8O11/c1-42(54(72)67-50(55(73)64-40-44-22-10-5-11-23-44)39-60(77)47-26-17-18-27-48(47)68-57(60)75)65-56(74)49(38-43-31-33-46(34-32-43)78-41-45-24-12-6-13-25-45)66-53(71)30-16-9-20-36-62-51(69)28-14-7-19-35-61-52(70)29-15-8-21-37-63-58(76)79-59(2,3)4/h5-6,10-13,17-18,22-27,31-34,42,49-50,77H,7-9,14-16,19-21,28-30,35-41H2,1-4H3,(H,61,70)(H,62,69)(H,63,76)(H,64,73)(H,65,74)(H,66,71)(H,67,72)(H,68,75)/t42-,49-,50-,60+/m0/s1 |
| InChIKey | InChI | 1.03 | ITNPUMWFZSSQHR-OURKOHGDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=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)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=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)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=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)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C |
