Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SA1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1
2 InChIKey InChI 1.03 YVABESCRHMBHJD-FUQNVFFISA-N
3 SMILES ACDLabs 10.04 O=C1NC(C=O)(C2(OCCC12)C)C(O)C3C=CCCC3
4 SMILES CACTVS 3.341 C[C]12OCC[CH]1C(=O)N[C]2(C=O)[CH](O)[CH]3CCCC=C3
5 SMILES OpenEye OEToolkits 1.5.0 CC12C(CCO1)C(=O)NC2(C=O)C(C3CCCC=C3)O
6 Canonical SMILES CACTVS 3.341 C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@H]3CCCC=C3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]12[C@@H](CCO1)C(=O)N[C@]2(C=O)[C@H]([C@H]3CCCC=C3)O