Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

KR1

Summary
Name:3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile
Formula:C22 H20 F N5 O3
Formal charge:0
Formula weight:421.424 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.13-[3-[(2-azanyl-6-fluoro-pyridin-4-yl)methyl]-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl]carbonyl-5-methyl-benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N
SMILESCACTVS3.352CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N
SMILESOpenEye OEToolkits1.7.0Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N
InChIInChI1.03InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31)
InChIKeyInChI1.03SORPAQIMHXALKW-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon