Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5R3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C41H55N17O8/c1-53(2)17-8-12-42-31(59)9-13-46-39(64)35-51-29(23-57(35)6)49-32(60)10-14-45-38(63)28-20-26(22-56(28)5)48-41(66)36-52-30(24-58(36)7)50-33(61)11-15-44-37(62)27-19-25(21-55(27)4)47-40(65)34-43-16-18-54(34)3/h16,18-24H,8-15,17H2,1-7H3,(H,42,59)(H,44,62)(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,60)(H,50,61)
2 InChIKey InChI 1.03 ULZCDJHHLGRVCB-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
4 SMILES OpenEye OEToolkits 2.0.7 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)Nc5cn(c(n5)C(=O)NCCC(=O)NCCCN(C)C)C)C
5 Canonical SMILES CACTVS 3.385 CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)Nc5cn(c(n5)C(=O)NCCC(=O)NCCCN(C)C)C)C