Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

N4T

概要
表記:(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
組成式:C21 H20 F2 N2 O
電荷:0
化学式量:354.393 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethanamine
OpenEye OEToolkits1.5.0(2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(N2CC(=CC2c1ccccc1)c3cc(F)ccc3F)C(N)C4CC4
SMILES_CANONICALCACTVS3.341N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
SMILESCACTVS3.341N[CH](C1CC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)[C@@H]2C=C(CN2C(=O)[C@H](C3CC3)N)c4cc(ccc4F)F
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)F
InChIInChI1.03InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
InChIKeyInChI1.03VCOUEHUEFUDZIS-PMACEKPBSA-N

226262

件を2024-10-16に公開中

PDB statisticsPDBj update infoContact PDBjnumon