PRD_000344
概要
| 名称: | NORSTATINE-S-METHYL CYSTEINE-IODO-PHENYLALANINE-PROLINE |
| 組成式: | C31 H47 I N4 O6 S |
| 化学式量: | 730.698 |
| 分子種別: | peptide-like |
| ポリマー配列: | PRO, PHI, SMC, NOR |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000216 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | L-prolyl-4-iodo-L-phenylalanyl-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-4-(propan-2-yloxy)butan-2-yl]-S-methyl-L-cysteinamide |
| OpenEye OEToolkits | 1.7.6 | propan-2-yl (2R,3S)-4-cyclohexyl-3-[[(2R)-2-[[(2S)-3-(4-iodophenyl)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-butanoate |
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(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(=O)OC(C)C)CSC)Cc2ccc(I)cc2)C3NCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C31H47IN4O6S/c1-19(2)42-31(41)27(37)24(16-20-8-5-4-6-9-20)34-30(40)26(18-43-3)36-29(39)25(17-21-11-13-22(32)14-12-21)35-28(38)23-10-7-15-33-23/h11-14,19-20,23-27,33,37H,4-10,15-18H2,1-3H3,(H,34,40)(H,35,38)(H,36,39) |
| InChIKey | InChI | 1.03 | FISJHSVRQUAPBZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CSC[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C |
| SMILES | CACTVS | 3.370 | CSC[CH](NC(=O)[CH](Cc1ccc(I)cc1)NC(=O)[CH]2CCCN2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(=O)OC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc2ccc(cc2)I)NC(=O)[C@@H]3CCCN3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(Cc2ccc(cc2)I)NC(=O)C3CCCN3)O |
