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

F1D

Summary
Name:methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
Formula:C22 H25 N7 O4
Formal charge:0
Formula weight:451.478 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
OpenEye OEToolkits2.0.6methyl 4-[3-[(1~{R})-2-cyano-1-[(5-methyl-7-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl]phenoxy]piperidine-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2n1)C)CC#N)ccc3)CC4)OC
InChIInChI1.03InChI=1S/C22H25N7O4/c1-14-12-19(30)29-21(24-14)26-20(27-29)25-18(6-9-23)15-4-3-5-17(13-15)33-16-7-10-28(11-8-16)22(31)32-2/h3-5,13,16,18H,6-8,10-12H2,1-2H3,(H,25,27)/t18-/m1/s1
InChIKeyInChI1.03BAVCOKCQUYWPLU-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385COC(=O)N1CCC(CC1)Oc2cccc(c2)[C@@H](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
SMILESCACTVS3.385COC(=O)N1CCC(CC1)Oc2cccc(c2)[CH](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC
SMILESOpenEye OEToolkits2.0.6CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon