Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

QO4

Summary
Name:5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one
Synonyms:RBN-2397
Formula:C20 H23 F6 N7 O3
Formal charge:0
Formula weight:523.432 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one
OpenEye OEToolkits2.0.74-[[(2~{S})-1-[3-oxidanylidene-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1~{H}-pyridazin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CC(=O)N1CCN(CC1)c2ncc(C(F)(F)F)cn2)OCC(C)NC3=C(C(=O)NN=C3)C(F)(F)F
InChIInChI1.03InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1
InChIKeyInChI1.03UQZCQKXJAXKZQH-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
SMILESCACTVS3.385C[CH](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F

221051

PDB entries from 2024-06-12

PDB statisticsPDBj update infoContact PDBjnumon