Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

RL9

概要
表記:4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid
組成式:C17 H13 F N2 O3
電荷:0
化学式量:312.295 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.014-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid
OpenEye OEToolkits2.0.74-fluoranyl-3-[(1~{H}-indol-5-ylcarbonylamino)methyl]benzoic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(O)c1cc(CNC(=O)c2cc3cc[NH]c3cc2)c(F)cc1
InChIInChI1.06InChI=1S/C17H13FN2O3/c18-14-3-1-12(17(22)23)8-13(14)9-20-16(21)11-2-4-15-10(7-11)5-6-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23)
InChIKeyInChI1.06JKFYNJOLPXQHQS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1
SMILESCACTVS3.385OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(ccc3F)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(ccc3F)C(=O)O

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon