Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1TM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H13N3O2/c16-15-13(9-1-5-11(19)6-2-9)14(17-18-15)10-3-7-12(20)8-4-10/h1-8,19-20H,(H3,16,17,18)
2 InChIKey InChI 1.03 SDULBSMUWSNMKJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)cc3
4 SMILES CACTVS 3.370 Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O
6 Canonical SMILES CACTVS 3.370 Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O