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SummaryGeometryRelated PDB entries

EX4

Summary
Name:(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
Formula:C29 H33 F4 N7 O
Formal charge:0
Formula weight:571.612 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
OpenEye OEToolkits2.0.6(5~{R})-4-[4-[4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c(c1ccc(F)c(c1)C(F)(F)F)nc(n2CCN3CCCC3)C4CCN(CC4)c6ncnc5NC(=O)CC(C)c56
InChIInChI1.03InChI=1S/C29H33F4N7O/c1-18-14-24(41)37-26-25(18)28(35-17-34-26)39-10-6-19(7-11-39)27-36-23(16-40(27)13-12-38-8-2-3-9-38)20-4-5-22(30)21(15-20)29(31,32)33/h4-5,15-19H,2-3,6-14H2,1H3,(H,34,35,37,41)/t18-/m1/s1
InChIKeyInChI1.03XIYKGCYSJCRNDN-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CC(=O)Nc2ncnc(N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(F)c(c6)C(F)(F)F)c12
SMILESCACTVS3.385C[CH]1CC(=O)Nc2ncnc(N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(F)c(c6)C(F)(F)F)c12
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H]1CC(=O)Nc2c1c(ncn2)N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(c(c6)C(F)(F)F)F
SMILESOpenEye OEToolkits2.0.6CC1CC(=O)Nc2c1c(ncn2)N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(c(c6)C(F)(F)F)F

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PDB entries from 2024-07-17

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