Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 78C    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1
2 InChIKey InChI 1.03 HXGULOODWVYRBT-ZDUSSCGKSA-N
3 SMILES ACDLabs 12.01 O=C(OC1CCCC1)N3C(=O)CC3c2ccccc2
4 SMILES CACTVS 3.385 O=C1C[CH](N1C(=O)OC2CCCC2)c3ccccc3
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2CC(=O)N2C(=O)OC3CCCC3
6 Canonical SMILES CACTVS 3.385 O=C1C[C@H](N1C(=O)OC2CCCC2)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H]2CC(=O)N2C(=O)OC3CCCC3