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

7RU

Summary
Name:3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea
Synonyms:Cariprazine
Formula:C21 H32 Cl2 N4 O
Formal charge:0
Formula weight:427.411 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-
InChIKeyInChI1.03KPWSJANDNDDRMB-QAQDUYKDSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)N[C@H]1CC[C@@H](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
SMILESCACTVS3.385CN(C)C(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl
SMILESOpenEye OEToolkits2.0.7CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon