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概要配置情報関連するPDBエントリー

303

概要
表記:6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE
別名:6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
組成式:C24 H26 N4 O
電荷:0
化学式量:386.489 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-carbamimidoyl-N-[(1S)-1-(1-methylethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide
OpenEye OEToolkits1.5.06-carbamimidoyl-N-[(1S)-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc3ccc4c(c3)C(NCC4)C(C)C
SMILES_CANONICALCACTVS3.341CC(C)[C@@H]1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
SMILESCACTVS3.341CC(C)[CH]1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)[C@H]1c2cc(ccc2CCN1)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
SMILESOpenEye OEToolkits1.5.0CC(C)C1c2cc(ccc2CCN1)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
InChIInChI1.03InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1
InChIKeyInChI1.03DARQQJKHXPXSRO-QFIPXVFZSA-N

223532

件を2024-08-07に公開中

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