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

G9Q

Summary
Name:4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
Formula:C23 H25 N O2
Formal charge:0
Formula weight:347.45 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26)
InChIKeyInChI1.03OCMSZODRCJAGHL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
SMILESCACTVS3.385CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C
SMILESOpenEye OEToolkits2.0.6CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon