Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JD3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11+/m1/s1
2 InChIKey InChI 1.03 CZSQAYAIWDEOSA-HQJQHLMTSA-N
3 SMILES CACTVS 3.385 C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
4 SMILES OpenEye OEToolkits 2.0.7 CC(c1c[nH]c2c1cccc2)C(C(=O)O)N
5 Canonical SMILES CACTVS 3.385 C[C@@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N