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

V81

概要
表記:5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
組成式:C24 H22 F3 N7 O
電荷:0
化学式量:481.473 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.015-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits2.0.75-[2-azanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1~{S})-1-cyclopropylethyl]-7-(trifluoromethyl)-3~{H}-isoindol-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F
InChIInChI1.03InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1
InChIKeyInChI1.03CYAPSTHKVSVUQB-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
SMILESCACTVS3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C
SMILESOpenEye OEToolkits2.0.7CC(C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon