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

EKB

概要
表記:6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
組成式:C18 H22 N4 O3
電荷:0
化学式量:342.392 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.026-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits1.6.16-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs11.02n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC
SMILES_CANONICALCACTVS3.352CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
SMILESCACTVS3.352CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
SMILES_CANONICALOpenEye OEToolkits1.7.0CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
SMILESOpenEye OEToolkits1.7.0CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
InChIInChI1.03InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)
InChIKeyInChI1.03VPNXKXUNASBBLU-UHFFFAOYSA-N

222926

件を2024-07-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon