Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DE6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23-,24-,25+/m0/s1
2 InChIKey InChI 1.03 WUGZEUIQIOXIIV-WAABAYLZSA-N
3 SMILES CACTVS 3.385 C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
4 SMILES OpenEye OEToolkits 2.0.7 CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN
5 Canonical SMILES CACTVS 3.385 C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
6 Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@@H](NC1=O)C)CCCCN)CCCCN