Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0TI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m1/s1
2 InChIKey InChI 1.03 XYDTZHMQTYEJQN-SSDOTTSWSA-N
3 SMILES ACDLabs 12.01 c2cc1NC(=O)C(O)c1cc2F
4 SMILES CACTVS 3.385 O[CH]1C(=O)Nc2ccc(F)cc12
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)C(C(=O)N2)O
6 Canonical SMILES CACTVS 3.385 O[C@H]1C(=O)Nc2ccc(F)cc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)[C@H](C(=O)N2)O