Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T12    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
2 InChIKey InChI 1.03 CEAYRKIZESVQSN-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO
4 SMILES CACTVS 3.341 CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.341 CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]