Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OCB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1
2 InChIKey InChI 1.03 CXTATJFJDMJMIY-CYBMUJFWSA-O
3 SMILES ACDLabs 10.04 O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C
4 SMILES CACTVS 3.341 CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
6 Canonical SMILES CACTVS 3.341 CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C