Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QGA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1
2 InChIKey InChI 1.03 AHJZPLOICPCLQM-HDEZJCGLSA-N
3 SMILES ACDLabs 10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1
4 SMILES CACTVS 3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1
5 SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
6 Canonical SMILES CACTVS 3.341 OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O