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

J4M

概要
表記:N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
組成式:C18 H16 F2 N6
電荷:0
化学式量:354.357 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
OpenEye OEToolkits2.0.6~{N}-[(1~{S})-1-[2,4-bis(fluoranyl)phenyl]ethyl]-3-(5-methyl-1~{H}-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4
InChIInChI1.03InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKeyInChI1.03SMKJDFHRUWJNRS-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
SMILESCACTVS3.385C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F
SMILESOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)NC(C)c4ccc(cc4F)F

223532

件を2024-08-07に公開中

PDB statisticsPDBj update infoContact PDBjnumon