Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MQ4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1
2 InChIKey InChI 1.03 FRXHJQNUUVTCON-UJURSFKZSA-N
3 SMILES ACDLabs 12.01 C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
4 SMILES CACTVS 3.385 NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O
6 Canonical SMILES CACTVS 3.385 NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C(=O)O