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概要配置情報関連するPDBエントリー

YR0

概要
表記:7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
組成式:C31 H32 N6 O4 S
電荷:0
化学式量:584.689 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.017-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits2.0.77-cyclopentyl-~{N},~{N}-dimethyl-2-[[4-(5-morpholin-4-yl-7-oxidanylidene-thieno[3,2-b]pyran-3-yl)phenyl]amino]pyrrolo[2,3-d]pyrimidine-6-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
SMILESACDLabs12.01O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7
InChIInChI1.03InChI=1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)
InChIKeyInChI1.03XJKTXWSMMWPNTP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7
SMILESCACTVS3.385CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5csc6c5OC(=CC6=O)N7CCOCC7
SMILESOpenEye OEToolkits2.0.7CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5csc6c5OC(=CC6=O)N7CCOCC7

224931

件を2024-09-11に公開中

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