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

JN4

Summary
Name:ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
Formula:C21 H21 N3 O4 S
Formal charge:0
Formula weight:411.474 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
OpenEye OEToolkits1.7.2ethenyl 6-(ethenylcarbamoyl)-2-(2-phenylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(=O)N\C=C)CC3
InChIInChI1.03InChI=1S/C21H21N3O4S/c1-3-22-21(27)24-11-10-15-16(13-24)29-19(18(15)20(26)28-4-2)23-17(25)12-14-8-6-5-7-9-14/h3-9H,1-2,10-13H2,(H,22,27)(H,23,25)
InChIKeyInChI1.03WQVFFOUZABKGIL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
SMILESCACTVS3.370C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
SMILES_CANONICALOpenEye OEToolkits1.7.2C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1
SMILESOpenEye OEToolkits1.7.2C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon