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

DYU

Summary
Name:~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide
Formula:C22 H23 N3 O S
Formal charge:0
Formula weight:377.503 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H23N3OS/c1-13-5-8-20(16(4)9-13)25-21(18-11-27-12-19(18)24-25)23-22(26)17-7-6-14(2)15(3)10-17/h5-10H,11-12H2,1-4H3,(H,23,26)
InChIKeyInChI1.03FJKKXWLUKJOWNU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4)c(C)c1
SMILESCACTVS3.385Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4)c(C)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(c(c4)C)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(c(c4)C)C

218196

PDB entries from 2024-04-10

PDB statisticsPDBj update infoContact PDBjnumon