Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CXZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
2 InChIKey InChI 1.03 JLIRVZVVCCIAKG-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1cc(c(O)cc1O)c4noc3c4cc(NCCN2CCOCC2)cc3
4 SMILES CACTVS 3.341 Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
6 Canonical SMILES CACTVS 3.341 Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl