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概要配置情報関連するPDBエントリー

635

概要
表記:1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
組成式:C32 H38 F N3 O5
電荷:0
化学式量:563.66 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits1.6.1propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

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_CANONICALCACTVS3.352CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4
SMILESCACTVS3.352CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2ccc(c3)F)(C)C)C(=O)c4ccc(cc4)OCCCN5CCOCC5
SMILESOpenEye OEToolkits1.7.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2ccc(c3)F)(C)C)C(=O)c4ccc(cc4)OCCCN5CCOCC5
InChIInChI1.03InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
InChIKeyInChI1.03PIVQVFFIZHFKHL-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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