Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RT0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
2 InChIKey InChI 1.03 ZOARAQYNIFGSNI-QWRGUYRKSA-N
3 SMILES ACDLabs 12.01 O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
4 SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3ccc(F)cc3
5 SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F