PRD_000430
概要
| 名称: | H 189 |
| 組成式: | C62 H97 N17 O12 |
| 化学式量: | 1272.54 |
| 分子種別: | peptide-like |
| ポリマー配列: | PRO, HIS, PRO, PHE, HIS, STA, VAL, ILE, HIS, LYS |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000302 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | L-prolyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-prolyl-L-phenylalanyl-N-[(4R,5R,9R,12S,15R,18R)-22-ammonio-12-[(2R)-butan-2-yl]-18-carboxy-5-hydroxy-15-(1H-imidazol-3-ium-4-ylmethyl)-2-methyl-7,10,13,16-tetraoxo-9-(propan-2-yl)-8,11,14,17-tetraazadocosan-4-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium |
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(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C3N(C(=O)C(NC(=O)C1NCCC1)Cc2[nH+]cnc2)CCC3)Cc4ccccc4)Cc5[nH+]cnc5)CC(C)C)C(C)C)C(C)CC)Cc6[nH+]cnc6)CCCC[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C62H93N17O12/c1-7-37(6)53(60(88)75-47(26-40-30-65-33-69-40)56(84)71-43(62(90)91)17-11-12-20-63)78-59(87)52(36(4)5)77-51(81)28-50(80)44(23-35(2)3)72-57(85)46(25-39-29-64-32-68-39)73-55(83)45(24-38-15-9-8-10-16-38)74-58(86)49-19-14-22-79(49)61(89)48(27-41-31-66-34-70-41)76-54(82)42-18-13-21-67-42/h8-10,15-16,29-37,42-50,52-53,67,80H,7,11-14,17-28,63H2,1-6H3,(H,64,68)(H,65,69)(H,66,70)(H,71,84)(H,72,85)(H,73,83)(H,74,86)(H,75,88)(H,76,82)(H,77,81)(H,78,87)(H,90,91)/p+4/t37-,42-,43-,44-,45-,46+,47-,48?,49+,50-,52-,53+/m1/s1 |
| InChIKey | InChI | 1.03 | PZJOKAFPZVCZBJ-WIIBMPLCSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@@H]5CCCN5)C(C)C)C(=O)N[C@@H](Cc6c[nH]c[nH+]6)C(=O)N[C@@H](CCCC[NH3+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)[CH]5CCCN5)C(C)C)C(=O)N[CH](Cc6c[nH]c[nH+]6)C(=O)N[CH](CCCC[NH3+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)[C@@H]6CCCN6)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CCCC[NH3+])C(=O)O)NC(=O)C(C(C)C)NC(=O)CC(C(CC(C)C)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3ccccc3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)NC(=O)C6CCCN6)O |
