PRD_001103
概要
| 名称: | TMC-95A mimic ligand 2a |
| 組成式: | C42 H47 N5 O7 |
| 化学式量: | 733.852 |
| 分子種別: | peptide-like |
| ポリマー配列: | BOC, TY5, ALA, TRO, ABN |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000340 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | O-benzyl-N-(tert-butoxycarbonyl)-L-tyrosyl-L-alanyl-N-benzyl-2-hydroxy-L-tryptophanamide |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-(2-oxidanyl-1H-indol-3-yl)-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)Cc3c2ccccc2nc3O)C)Cc5ccc(OCc4ccccc4)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C42H47N5O7/c1-27(37(48)46-36(39(50)43-25-29-13-7-5-8-14-29)24-33-32-17-11-12-18-34(32)45-38(33)49)44-40(51)35(47-41(52)54-42(2,3)4)23-28-19-21-31(22-20-28)53-26-30-15-9-6-10-16-30/h5-22,27,35-36,45,49H,23-26H2,1-4H3,(H,43,50)(H,44,51)(H,46,48)(H,47,52) |
| InChIKey | InChI | 1.03 | XEKLEGHAZOACLU-UHFFFAOYSA-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](Cc3c(O)[nH]c4ccccc34)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](Cc3c(O)[nH]c4ccccc34)C(=O)NCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](Cc1c2ccccc2[nH]c1O)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(Cc1c2ccccc2[nH]c1O)C(=O)NCc3ccccc3)NC(=O)C(Cc4ccc(cc4)OCc5ccccc5)NC(=O)OC(C)(C)C |
