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

E7K

Summary
Name:7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
Formula:C27 H26 N6 S
Formal charge:0
Formula weight:466.601 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits2.0.72-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1cn(c(C)n1)c1cc2CN(CCc2cc1)c1ncc(Cc2ccc(cc2)n2cccn2)s1
InChIInChI1.03InChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3
InChIKeyInChI1.03JRPPFSVORXBCPF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cn(c(C)n1)c2ccc3CCN(Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4
SMILESCACTVS3.385Cc1cn(c(C)n1)c2ccc3CCN(Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cn(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5ccc(cc5)n6cccn6
SMILESOpenEye OEToolkits2.0.7Cc1cn(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5ccc(cc5)n6cccn6

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon