Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3ZC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)
2 InChIKey InChI 1.03 CUDVHEFYRIWYQD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NC)c5cccc4cc(Oc2c3cc(OC)c(OCC1(N)CC1)cc3ncc2)ccc45
4 SMILES CACTVS 3.385 CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
5 SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc2c1ccc(c2)Oc3ccnc4c3cc(c(c4)OCC5(CC5)N)OC
6 Canonical SMILES CACTVS 3.385 CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc2c1ccc(c2)Oc3ccnc4c3cc(c(c4)OCC5(CC5)N)OC