Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Q9D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1
2 InChIKey InChI 1.03 XMNMBBOQTUQLRM-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
4 SMILES CACTVS 3.385 CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2
5 SMILES OpenEye OEToolkits 2.0.7 CC(=O)C(Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2
6 Canonical SMILES CACTVS 3.385 CC(=O)[C@H](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2