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概要配置情報関連するPDBエントリー

7TQ

概要
表記:4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
組成式:C37 H36 N6 O5 S
電荷:0
化学式量:676.784 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
OpenEye OEToolkits1.7.6[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-(phenylmethyl)carbamate

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(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCc6ccccc6
InChIInChI1.03InChI=1S/C37H36N6O5S/c1-41-26-39-22-32(41)25-42-24-31(19-27-8-11-34(12-9-27)48-37(44)40-21-28-6-4-3-5-7-28)43(23-30-18-29(20-38)10-17-36(30)42)49(45,46)35-15-13-33(47-2)14-16-35/h3-18,22,26,31H,19,21,23-25H2,1-2H3,(H,40,44)/t31-/m1/s1
InChIKeyInChI1.03ISPKWTLKQCPKQN-WJOKGBTCSA-N
SMILES_CANONICALCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N
SMILESCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N
SMILES_CANONICALOpenEye OEToolkits1.7.6Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6
SMILESOpenEye OEToolkits1.7.6Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6

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件を2024-07-10に公開中

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