Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0JQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H30N4O3/c1-15-10-16(13-25-23(15)28-8-6-17(7-9-28)24(2,3)29)19-14-26-27-20-12-22(31-5)21(30-4)11-18(19)20/h10-14,17,29H,6-9H2,1-5H3
2 InChIKey InChI 1.03 PPAWFHDEPAUENY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n3cc(c1c2cc(OC)c(OC)cc2nnc1)cc(c3N4CCC(CC4)C(O)(C)C)C
4 SMILES CACTVS 3.370 COc1cc2nncc(c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCC(CC2)C(C)(C)O)c3cnnc4c3cc(c(c4)OC)OC
6 Canonical SMILES CACTVS 3.370 COc1cc2nncc(c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCC(CC2)C(C)(C)O)c3cnnc4c3cc(c(c4)OC)OC