Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B5Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H26N6O3S/c30-20(15-4-5-15)28-23-27-19-7-6-18(26-21(19)33-23)16-2-1-3-17(14-16)25-22(31)24-8-9-29-10-12-32-13-11-29/h1-3,6-7,14-15H,4-5,8-13H2,(H2,24,25,31)(H,27,28,30)
2 InChIKey InChI 1.03 NVIJYBFQLMPXOI-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)NCCN2CCOCC2)c3ccc4c(n3)sc(n4)NC(=O)C5CC5
5 Canonical SMILES CACTVS 3.385 O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)NCCN2CCOCC2)c3ccc4c(n3)sc(n4)NC(=O)C5CC5