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

K7C

概要
表記:(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
組成式:C25 H30 F N5 O
電荷:0
化学式量:435.537 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
OpenEye OEToolkits2.0.72-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1ccc(cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c1nnn[NH]1
InChIInChI1.06InChI=1S/C25H30FN5O/c1-16-20(17-9-11-19(26)12-10-17)21(24-28-30-31-29-24)23(25(15-32-2)13-5-6-14-25)27-22(16)18-7-3-4-8-18/h9-12,18H,3-8,13-15H2,1-2H3,(H,28,29,30,31)
InChIKeyInChI1.06LIYRSWZUQWQZTJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)cc4)c2c5[nH]nnn5
SMILESCACTVS3.385COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)cc4)c2c5[nH]nnn5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(c(nc1C2CCCC2)C3(CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(nc1C2CCCC2)C3(CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F

225946

件を2024-10-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon