Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QMO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H23N3O5/c1-11(2)22-21(29)23-13-8-6-12(7-9-13)19(26)24-18-14-4-3-5-17(25)15(14)10-16(18)20(27)28/h3-9,11,16,18,25H,10H2,1-2H3,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m1/s1
2 InChIKey InChI 1.03 GNIIMSGFFQRDIB-AEFFLSMTSA-N
3 SMILES ACDLabs 12.01 CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
4 SMILES CACTVS 3.385 CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O
6 Canonical SMILES CACTVS 3.385 CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc3c(O)cccc23)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2c3cccc(c3C[C@H]2C(=O)O)O