Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8E2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C38H52N10O9/c1-38(2,3)57-33(50)27-54-24-23-53-22-21-52-20-19-51-18-10-40-32(49)26-56-29-8-6-28(7-9-29)46-14-11-45(12-15-46)13-16-47-35-30(25-41-47)36-42-34(31-5-4-17-55-31)44-48(36)37(39)43-35/h4-9,17,25H,10-16,18-24,26-27H2,1-3H3,(H2,39,43)(H,40,49)
2 InChIKey InChI 1.06 BIWDHFUPTSCUTC-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6
4 SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6
5 Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6