Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QNY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1
2 InChIKey InChI 1.03 IXNIAZLULGXEOE-WISUUJSJSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
4 SMILES CACTVS 3.385 C[CH](OC(O)(O)C[CH](N)C(O)=O)[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CC(C(C(=O)O)N)OC(CC(C(=O)O)N)(O)O
6 Canonical SMILES CACTVS 3.385 C[C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O)O)N)(O)O