A89
概要
| 表記: | N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide |
| 組成式: | C30 H31 Br F2 I N4 O7 P |
| 電荷: | 0 |
| 化学式量: | 835.369 Da |
| 分子種別: | peptide-like |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [[4-[(2S)-3-[[(2S)-1-azanyl-5-[(3-iodanylphenyl)carbonylamino]-1-oxidanylidene-pentan-2-yl]amino]-2-[(4-bromanyl-3-methyl-phenyl)carbonylamino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid |
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 | Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)cc3C |
| InChI | InChI | 1.03 | InChI=1S/C30H31BrF2IN4O7P/c1-17-14-20(9-12-23(17)31)28(41)38-25(15-18-7-10-21(11-8-18)30(32,33)46(43,44)45)29(42)37-24(26(35)39)6-3-13-36-27(40)19-4-2-5-22(34)16-19/h2,4-5,7-12,14,16,24-25H,3,6,13,15H2,1H3,(H2,35,39)(H,36,40)(H,37,42)(H,38,41)(H2,43,44,45)/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | PSWNGHKKMCDZPT-DQEYMECFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc(I)c3)C(N)=O |
| SMILES | CACTVS | 3.370 | Cc1cc(ccc1Br)C(=O)N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCCNC(=O)c3cccc(I)c3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=O)c3cccc(c3)I)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1Br)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)c3cccc(c3)I)C(=O)N |
