Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G5L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21)
2 InChIKey InChI 1.03 XTKDQPFUOFAMRL-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(Cc1ccccc1)c2ccc3C=C(C(O)=O)C(=O)Oc3c2
4 SMILES OpenEye OEToolkits 2.0.7 CN(Cc1ccccc1)c2ccc3c(c2)OC(=O)C(=C3)C(=O)O
5 Canonical SMILES CACTVS 3.385 CN(Cc1ccccc1)c2ccc3C=C(C(O)=O)C(=O)Oc3c2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CN(Cc1ccccc1)c2ccc3c(c2)OC(=O)C(=C3)C(=O)O