Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QFD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H20N2O5/c22-11-26-15-7-3-13(4-8-15)10-17-19(25)20-16(18(24)21-17)9-12-1-5-14(23)6-2-12/h1-8,16-17,22-23H,9-11H2,(H,20,25)(H,21,24)/t16-,17-/m0/s1
2 InChIKey InChI 1.03 XYLVFIWANSQWOX-IRXDYDNUSA-N
3 SMILES ACDLabs 12.01 c3c(ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)OCO
4 SMILES CACTVS 3.385 OCOc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)OCO)O
6 Canonical SMILES CACTVS 3.385 OCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)OCO)O