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

C17

Summary
Name:7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE
Formula:C17 H11 Cl O4
Formal charge:0
Formula weight:314.72 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.047-[(3-chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde
OpenEye OEToolkits1.5.07-[(3-chlorophenyl)methoxy]-2-oxo-chromene-4-carbaldehyde

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2C=O)c3
SMILES_CANONICALCACTVS3.341Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1
SMILESCACTVS3.341Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O
InChIInChI1.03InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
InChIKeyInChI1.03ZOCADHRNWNJARU-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon