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

1LJ

Summary
Name:1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea
Formula:C19 H18 N4 O3 S
Formal charge:0
Formula weight:382.436 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea
OpenEye OEToolkits1.7.61-[(6-azanylpyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)NCc3cnc(N)cc3
InChIInChI1.03InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)
InChIKeyInChI1.03CYPHXCMPISHSDL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1
SMILESCACTVS3.370Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon