PRD_000403
概要
| 名称: | 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carba moyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium |
| 別名: | U75875 |
| 組成式: | C45 H62 N7 O7 |
| 電荷: | 1 |
| 化学式量: | 813.016 |
| 分子種別: | peptide-like |
| ポリマー配列: | NOA, HIS, CAV, ILE, APY |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_000275 |
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 4-[(2S)-3-{[(1S,2R,3R,4R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-(2-naphthalen-1-yloxyethanoylamino)propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yl-hexanamide |
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 | 10.04 | O=C(NCc1ncccc1)C(NC(=O)C(C(C)C)C(O)C(O)C(NC(=O)C(NC(=O)COc3c2ccccc2ccc3)Cc4cnc[nH+]4)CC5CCCCC5)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5 |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](NC(=O)[CH](C(C)C)[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@H](C(C)C)[C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O |
| InChI | InChI | 1.03 | InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/p+1/t29-,35-,36-,39+,40-,41+,42+/m0/s1 |
| InChIKey | InChI | 1.03 | ZTKCGLWIXHAITR-JIFWBGJESA-O |
