Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0MZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,10,15,27H,9H2,(H,24,28)(H,25,26,29)/b23-10+/t15-/m0/s1
2 InChIKey InChI 1.03 OBVIGUGYWMTZGZ-MQEPLNOPSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1cc(ccc1)C(F)(F)F)CC2SC(/N=C2O)=N\N=C\c3ccccc3O
4 SMILES CACTVS 3.370 OC1=NC(S[CH]1CC(=O)Nc2cccc(c2)C(F)(F)F)=NN=Cc3ccccc3O
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=NN=C2N=C(C(S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O
6 Canonical SMILES CACTVS 3.370 OC1=N\C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N=C\c3ccccc3O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)/C=N/N=C\2/N=C([C@@H](S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O