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

CN7

Summary
Name:7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Formula:C35 H36 N2 O4
Formal charge:0
Formula weight:548.671 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
OpenEye OEToolkits2.0.67-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ccc(c(c1)C)c2c5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5CCN6CCOCC6
InChIInChI1.03InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)
InChIKeyInChI1.03ZFODCXXHTZVRJL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n(CCN6CCOCC6)c23)C(O)=O
SMILESCACTVS3.385Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n(CCN6CCOCC6)c23)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccccc1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CCN6CCOCC6
SMILESOpenEye OEToolkits2.0.6Cc1ccccc1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CCN6CCOCC6

221051

PDB entries from 2024-06-12

PDB statisticsPDBj update infoContact PDBjnumon