GN9
概要
表記: | gallinamide A, bound form |
別名: | (2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate |
組成式: | C31 H54 N4 O7 |
電荷: | 0 |
化学式量: | 594.783 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate |
OpenEye OEToolkits | 2.0.7 | [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-methyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate |
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 | C(C)C(C)C(C(OC(C(=O)NC(C(=O)NC(CCC(=O)N1C(=O)C=C(OC)C1C)C)CC(C)C)CC(C)C)=O)N(C)C |
InChI | InChI | 1.03 | InChI=1S/C31H54N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h17-23,25,28H,12-16H2,1-11H3,(H,32,38)(H,33,39)/t20-,21-,22-,23-,25-,28-/m0/s1 |
InChIKey | InChI | 1.03 | KQLKGAFEYUEPPA-ISUPFBBGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](C)C(=CC1=O)OC |
SMILES | CACTVS | 3.385 | CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[CH](C)C(=CC1=O)OC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@H](C(=CC1=O)OC)C)N(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)CCC(=O)N1C(C(=CC1=O)OC)C)N(C)C |