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

E9A

Summary
Name:1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
Formula:C27 H35 N2 O3
Formal charge:1
Formula weight:435.578 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
OpenEye OEToolkits2.0.7[(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-ium-1-yl]ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1
InChIInChI1.06InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1
InChIKeyInChI1.06HACNGQQLOZYIEB-NIRIFSCTSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n+]2c(COc3ccccc3)n(C)c4ccccc24
SMILESCACTVS3.385C[CH]1CC[CH](C(C)C)[CH](C1)OC(=O)C[n+]2c(COc3ccccc3)n(C)c4ccccc24
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[n+]2c3ccccc3n(c2COc4ccccc4)C)C(C)C
SMILESOpenEye OEToolkits2.0.7CC1CCC(C(C1)OC(=O)C[n+]2c3ccccc3n(c2COc4ccccc4)C)C(C)C

219140

數據於2024-05-01公開中

PDB statisticsPDBj update infoContact PDBjnumon