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概要配置情報関連するPDBエントリー

BIA

概要
表記:1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
別名:BIA 3-335
組成式:C20 H20 F3 N3 O5
電荷:0
化学式量:439.385 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits1.5.01-(3,4-dihydroxy-5-nitro-phenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04[O-][N+](=O)c3c(O)c(O)cc(C(=O)CCN2CCN(c1cc(ccc1)C(F)(F)F)CC2)c3
SMILES_CANONICALCACTVS3.341Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F
SMILESCACTVS3.341Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)N2CCN(CC2)CCC(=O)c3cc(c(c(c3)O)O)[N+](=O)[O-])C(F)(F)F
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)N2CCN(CC2)CCC(=O)c3cc(c(c(c3)O)O)[N+](=O)[O-])C(F)(F)F
InChIInChI1.03InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
InChIKeyInChI1.03KVIVJQWOYSWCCZ-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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