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概要

表記:	3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
組成式:	C20 H16 F3 N3 O3
電荷:	0
化学式量:	403.355 Da
分子種別:	NON-POLYMER

化合物名

プログラム	バージョン	表記
ACDLabs	12.01	3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
OpenEye OEToolkits	1.9.2	3-methyl-4-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamoyl]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
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(cc(c1)C)c2cc(nn2)NC(=O)c3c(cc(cc3)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKey	InChI	1.03	MLGFDWKUOYDRDY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(O)=O
SMILES	CACTVS	3.385	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(=O)O

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件を2024-10-09に公開中

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