PRD_000369
概要
| 名称: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide |
| 別名: | FFRCK |
| 組成式: | C25 H36 Cl N6 O3 |
| 電荷: | 1 |
| 化学式量: | 504.045 |
| 分子種別: | peptide-like |
| ポリマー配列: | DPN, PHE, AR7, 0QE |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_000241 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[[(4S,5S)-4-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-chloro-5-hydroxy-hexyl]amino]methylidene]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 | ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[NH2+])\N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N |
| InChI | InChI | 1.03 | InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | ZKHBINZTIMXMQW-CLAROIROSA-O |
