Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1CQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)
2 InChIKey InChI 1.03 VIJBEUTVNBPGIU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4
4 SMILES CACTVS 3.370 Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O
6 Canonical SMILES CACTVS 3.370 Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O