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

S1R

Summary
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-carboxamide
Formula:C23 H23 N3 O3 S
Formal charge:0
Formula weight:421.512 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H23N3O3S/c24-21(25)20-14-17(15-30-20)16-5-4-6-18(13-16)26-22(27)23(9-11-28-12-10-23)29-19-7-2-1-3-8-19/h1-8,13-15H,9-12H2,(H3,24,25)(H,26,27)
InChIKeyInChI1.06AZHQFGHZSPYKRK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccccc4)c2
SMILESCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccccc4)c2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCOCC3)Oc4ccccc4)\N
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)OC2(CCOCC2)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N

223532

건을2024-08-07부터공개중

PDB statisticsPDBj update infoContact PDBjnumon