PDBeChem: Ligand Dictionary (PDB Ligand Chemistry (original) (raw)

spacer CFA Summary Atoms Bonds In PDB Entries Names Descriptors Complete Listing Modify Search Collapse Download Links Molfile:IdealRepresentative PDB:IdealRepresentative Other:mmCifCML Collapse Related compounds Could not find any related compound in the PDB. Collapse 3D-Views Ideal Representative Collapse PDB Links PDB entries CFA : Summary Code CFA One-letter code X Molecule name (2,4-DICHLOROPHENOXY)ACETIC ACID Systematic names ProgramVersionName ACDLabs 10.04 (2,4-dichlorophenoxy)acetic acid OpenEye OEToolkits 1.5.0 2-(2,4-dichlorophenoxy)ethanoic acid Formula C8 H6 Cl2 O3 Formal charge 0 Molecular weight 221.037 Da SMILES TypeProgramVersionDescriptor SMILES ACDLabs 10.04 Clc1cc(Cl)ccc1OCC(=O)O SMILES CACTVS 3.341 OC(=O)COc1ccc(Cl)cc1Cl SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)O Canonical SMILES CACTVS 3.341 OC(=O)COc1ccc(Cl)cc1Cl Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)O IUPAC InChI InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) IUPAC InChI key OVSKIKFHRZPJSS-UHFFFAOYSA-N CFA wwPDB Information Atom count 19 (13 without Hydrogen) Polymer type Bound ligand Type description NON-POLYMER Type code HETAIN Is modified No Standard parent Not Assigned Defined at 2001-12-05 Last modified at 2021-03-13 Status Released Obsoleted Not Assigned