Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TG2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m1/s1
2 InChIKey InChI 1.03 GCIZCIZLSHSWDS-HZPDHXFCSA-N
3 SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O
5 Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1C[C@H](CN1)OC(=O)c2ccc(cc2)c3ccccc3
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O