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概要配置情報関連するPDBエントリー

Y63

概要
表記:4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
組成式:C37 H37 F N6 O4
電荷:0
化学式量:648.726 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-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
OpenEye OEToolkits2.0.74-[(1~{R},5~{S})-3-[7-(8-ethynylnaphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxidanylidene-butanoic acid

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(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC1
InChIInChI1.06InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+
InChIKeyInChI1.06GUVKCXDNOZPYFC-WMPKNSHKSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3nc(OCC45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(C#C)c78
SMILESCACTVS3.385OC(=O)CCC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OCC45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(C#C)c78
SMILES_CANONICALOpenEye OEToolkits2.0.7C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8C(=O)CCC(=O)O)F
SMILESOpenEye OEToolkits2.0.7C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC8CCC(C7)N8C(=O)CCC(=O)O)F

224201

件を2024-08-28に公開中

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