Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MT8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1
2 InChIKey InChI 1.03 FHMNDLFMEHZYLO-CYBMUJFWSA-N
3 SMILES ACDLabs 12.01 O=C3N2c1c(cccc1C(O)(CC2)C)CC3
4 SMILES CACTVS 3.370 C[C]1(O)CCN2C(=O)CCc3cccc1c23
5 SMILES OpenEye OEToolkits 1.7.6 CC1(CCN2c3c1cccc3CCC2=O)O
6 Canonical SMILES CACTVS 3.370 C[C@@]1(O)CCN2C(=O)CCc3cccc1c23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]1(CCN2c3c1cccc3CCC2=O)O