Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QM6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H19N3O5/c25-19(12-5-7-13(8-6-12)23-21(28)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)29-18(16)20(26)27/h1-8,14H,9-11H2,(H,22,25)(H,26,27)(H2,23,24,28)
2 InChIKey InChI 1.03 HQJPRWMHEFULOK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2oc1C(=O)O
4 SMILES CACTVS 3.385 OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4
6 Canonical SMILES CACTVS 3.385 OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4