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USU

Summary
Name:(5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
Formula:C27 H27 F N4 O3
Formal charge:0
Formula weight:474.527 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
OpenEye OEToolkits2.0.7(6~{S},9~{a}~{S})-~{N}-[(4-fluorophenyl)methyl]-6-methyl-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)CNC(=O)N1CCC(=O)N2C(C)C(=O)N(CC21)Cc1cccc2ccccc21
InChIInChI1.06InChI=1S/C27H27FN4O3/c1-18-26(34)30(16-21-7-4-6-20-5-2-3-8-23(20)21)17-24-31(14-13-25(33)32(18)24)27(35)29-15-19-9-11-22(28)12-10-19/h2-12,18,24H,13-17H2,1H3,(H,29,35)/t18-,24+/m0/s1
InChIKeyInChI1.06UJSSMRPTIGCTEH-MHECFPHRSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(F)cc5
SMILESCACTVS3.385C[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(F)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(cc3)F)Cc4cccc5c4cccc5
SMILESOpenEye OEToolkits2.0.7CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3ccc(cc3)F)Cc4cccc5c4cccc5

226262

PDB entries from 2024-10-16

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