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

S2U

Summary
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide
Formula:C22 H23 N3 O3 S
Formal charge:0
Formula weight:409.501 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H23N3O3S/c1-22(2,28-18-9-7-17(27-3)8-10-18)21(26)25-16-6-4-5-14(11-16)15-12-19(20(23)24)29-13-15/h4-13H,1-3H3,(H3,23,24)(H,25,26)
InChIKeyInChI1.06ZQLNPUVERWATSL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
SMILESCACTVS3.385COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)OC)/N
SMILESOpenEye OEToolkits3.1.0.0CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)OC

223532

數據於2024-08-07公開中

PDB statisticsPDBj update infoContact PDBjnumon