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

I67

概要
表記:N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
組成式:C25 H31 N7 O S
電荷:0
化学式量:477.625 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-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
OpenEye OEToolkits2.0.72-azanyl-~{N}-[[4-[[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanylmethyl]phenyl]methyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CN1CCCN(CC1)c1nc(SCc2ccc(CNC(=O)CN)cc2)c(C#N)c(CC)c1C#N
InChIInChI1.03InChI=1S/C25H31N7OS/c1-3-20-21(13-26)24(32-10-4-9-31(2)11-12-32)30-25(22(20)14-27)34-17-19-7-5-18(6-8-19)16-29-23(33)15-28/h5-8H,3-4,9-12,15-17,28H2,1-2H3,(H,29,33)
InChIKeyInChI1.03QPLFMVVUDGWTPG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
SMILESCACTVS3.385CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N

223532

件を2024-08-07に公開中

PDB statisticsPDBj update infoContact PDBjnumon