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

1ND

概要
表記:1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
組成式:C19 H20 F3 N3 O
電荷:0
化学式量:363.377 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01pyrrolidin-1-yl{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}methanone
OpenEye OEToolkits1.6.1pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c1nn(c2c1CCCC2)c4ccc(C(=O)N3CCCC3)cc4
SMILES_CANONICALCACTVS3.352FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)c4CCCCc14
SMILESCACTVS3.352FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)c4CCCCc14
SMILES_CANONICALOpenEye OEToolkits1.6.1c1cc(ccc1C(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
SMILESOpenEye OEToolkits1.6.1c1cc(ccc1C(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChIInChI1.03InChI=1S/C19H20F3N3O/c20-19(21,22)17-15-5-1-2-6-16(15)25(23-17)14-9-7-13(8-10-14)18(26)24-11-3-4-12-24/h7-10H,1-6,11-12H2
InChIKeyInChI1.03PMXYSSZJPIWCHI-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

PDB statisticsPDBj update infoContact PDBjnumon