PRD_000358
概要
名称: | (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium |
組成式: | C27 H36 F3 N4 O3 |
電荷: | 1 |
化学式量: | 521.595 |
分子種別: | peptide-like |
ポリマー配列: | TFA, LEU, MBH, ISO |
非ポリマー要素: | |
BIRDクラス: | Inhibitor |
PDB中の表現: | single molecule |
Families: | FAM_000230 |
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium |
OpenEye OEToolkits | 1.6.1 | (R)-methyl-[[(2S)-4-methyl-2-(2,2,2-trifluoroethanoylamino)pentanoyl]amino]-[2-oxo-2-[(4-propan-2-ylphenyl)amino]ethyl]-(phenylmethyl)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 | 10.04 | O=C(Nc1ccc(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)(Cc2ccccc2)C |
SMILES_CANONICAL | CACTVS | 3.352 | CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2 |
SMILES | CACTVS | 3.352 | CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2 |
InChI | InChI | 1.03 | InChI=1S/C27H35F3N4O3/c1-18(2)15-23(32-26(37)27(28,29)30)25(36)33-34(5,16-20-9-7-6-8-10-20)17-24(35)31-22-13-11-21(12-14-22)19(3)4/h6-14,18-19,23H,15-17H2,1-5H3,(H2-,31,32,33,35,36,37)/p+1/t23-,34+/m0/s1 |
InChIKey | InChI | 1.03 | HTEHUHSQPIQBEG-OHWKKVTOSA-O |