Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SRK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)
2 InChIKey InChI 1.03 SWNRXQYQTQVWKA-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 OC(=O)CCC(=O)N1CCc2ccccc12
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCN2C(=O)CCC(=O)O
5 Canonical SMILES CACTVS 3.385 OC(=O)CCC(=O)N1CCc2ccccc12
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCN2C(=O)CCC(=O)O