Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ONK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H50N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-18,20-21,24-25,34H,6,10-16H2,1-5,7-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1
2 InChIKey InChI 1.03 KBKIHHNRHOTMRE-NBMBROAQSA-N
3 SMILES ACDLabs 12.01 O=C(NC(CC(C)C)C(O)C(=C)\C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
4 SMILES CACTVS 3.370 CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)C(C)=C
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(=C)C)O
6 Canonical SMILES CACTVS 3.370 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)=C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H](C(=C)C)O