Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KS7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H32N6O3/c1-18-13-20(5-8-26-18)30-9-6-25(7-10-30)17-31(12-11-29(25)2)24-27-23(28-34-24)19-14-21(32-3)16-22(15-19)33-4/h5,8,13-16H,6-7,9-12,17H2,1-4H3
2 InChIKey InChI 1.03 NZYTZRHHBAJPKN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 COc1cc(cc(c1)OC)c5noc(N2CCN(C4(C2)CCN(c3cc(ncc3)C)CC4)C)n5
4 SMILES CACTVS 3.385 COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC
6 Canonical SMILES CACTVS 3.385 COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC