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

I03

概要
表記:(2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE
別名:N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL)AMINO]}I SOPHTHALIMIDE
組成式:C28 H32 F N3 O6 S
電荷:0
化学式量:557.634 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(2S)-2-amino-2-benzyl-3-hydroxypropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate
OpenEye OEToolkits1.5.0[(2S)-2-amino-2-(hydroxymethyl)-3-phenyl-propyl] 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(methyl-methylsulfonyl-amino)benzoate

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=S(=O)(N(c1cc(cc(c1)C(=O)OCC(N)(Cc2ccccc2)CO)C(=O)NC(c3ccc(F)cc3)C)C)C
SMILES_CANONICALCACTVS3.341C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OC[C@@](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3
SMILESCACTVS3.341C[CH](NC(=O)c1cc(cc(c1)C(=O)OC[C](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OC[C@](Cc3ccccc3)(CO)N
SMILESOpenEye OEToolkits1.5.0CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OCC(Cc3ccccc3)(CO)N
InChIInChI1.03InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28+/m1/s1
InChIKeyInChI1.03JVYHUOIVVLDSHT-GDJIYFAZSA-N

220113

件を2024-05-22に公開中

PDB statisticsPDBj update infoContact PDBjnumon