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概要配置情報関連するPDBエントリー

3Z3

概要
表記:4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
組成式:C33 H27 F N6 O2
電荷:0
化学式量:558.605 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-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits1.9.24-[2-azanyl-3-[5-fluoranyl-2-(methylamino)quinazolin-6-yl]-4-methyl-phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-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
SMILESACDLabs12.01Fc2c1c(nc(nc1)NC)ccc2c3c(ccc(c3N)C(=O)C=5C(=O)N(c4ccccc4)N(C=5c6ccccc6)C)C
InChIInChI1.03InChI=1S/C33H27FN6O2/c1-19-14-15-23(29(35)26(19)22-16-17-25-24(28(22)34)18-37-33(36-2)38-25)31(41)27-30(20-10-6-4-7-11-20)39(3)40(32(27)42)21-12-8-5-9-13-21/h4-18H,35H2,1-3H3,(H,36,37,38)
InChIKeyInChI1.03HBWCGZWIVPNFPT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNc1ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
SMILESCACTVS3.385CNc1ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccc(c(c1c2ccc3c(c2F)cnc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6
SMILESOpenEye OEToolkits1.9.2Cc1ccc(c(c1c2ccc3c(c2F)cnc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

223532

件を2024-08-07に公開中

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