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概要配置情報関連するPDBエントリー

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概要
表記:2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
組成式:C17 H19 N O3 S
電荷:0
化学式量:317.403 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits2.0.72-[(4-phenyl-3,4-dihydro-2~{H}-thiophen-5-yl)carbamoyl]cyclopentene-1-carboxylic 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)C=1CCCC=1C(=O)NC1=SCCC1c1ccccc1
InChIInChI1.06InChI=1S/C17H19NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,12,22H,4,7-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyInChI1.06XDQKNESBEHMSDU-GFCCVEGCSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[C@@H]2c3ccccc3
SMILESCACTVS3.385OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[CH]2c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O

223532

件を2024-08-07に公開中

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