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SummaryGeometryRelated PDB entries

8LS

Summary
Name:6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione
Formula:C29 H25 F N4 O3
Formal charge:0
Formula weight:496.532 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione
OpenEye OEToolkits2.0.63-[(2~{R})-2-(3-fluoranylpyridin-2-yl)-6-methyl-3,4-dihydro-2~{H}-chromen-7-yl]-6-(phenylmethyl)-4,8-dihydropyrido[4,3-d]pyrimidine-2,7-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c51CCC(Oc1cc(N4CC3=CN(Cc2ccccc2)C(CC3=NC4=O)=O)c(C)c5)c6c(cccn6)F
InChIInChI1.03InChI=1S/C29H25FN4O3/c1-18-12-20-9-10-25(28-22(30)8-5-11-31-28)37-26(20)14-24(18)34-17-21-16-33(15-19-6-3-2-4-7-19)27(35)13-23(21)32-29(34)36/h2-8,11-12,14,16,25H,9-10,13,15,17H2,1H3/t25-/m1/s1
InChIKeyInChI1.03IHLUBSALJUDYDX-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385Cc1cc2CC[C@@H](Oc2cc1N3CC4=CN(Cc5ccccc5)C(=O)CC4=NC3=O)c6ncccc6F
SMILESCACTVS3.385Cc1cc2CC[CH](Oc2cc1N3CC4=CN(Cc5ccccc5)C(=O)CC4=NC3=O)c6ncccc6F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc2c(cc1N3CC4=CN(C(=O)CC4=NC3=O)Cc5ccccc5)O[C@H](CC2)c6c(cccn6)F
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(cc1N3CC4=CN(C(=O)CC4=NC3=O)Cc5ccccc5)OC(CC2)c6c(cccn6)F

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数据于2024-07-24公开中

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