Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LPL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H27NO3/c1-8(2)5-10(13(16)17)7-12(15)11(14)6-9(3)4/h8-12,15H,5-7,14H2,1-4H3,(H,16,17)/t10-,11+,12+/m1/s1
2 InChIKey InChI 1.03 VQUMYZBNWKMCTB-WOPDTQHZSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(CC(C)C)CC(O)C(N)CC(C)C
4 SMILES CACTVS 3.341 CC(C)C[CH](N)[CH](O)C[CH](CC(C)C)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(CC(C(CC(C)C)N)O)C(=O)O
6 Canonical SMILES CACTVS 3.341 CC(C)C[C@H](N)[C@@H](O)C[C@@H](CC(C)C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@H](C[C@@H]([C@H](CC(C)C)N)O)C(=O)O