Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NHC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
2 InChIKey InChI 1.03 NMTNUQBORQILRK-XCVPVQRUSA-N
3 SMILES ACDLabs 10.04 O=C(O)C1(C(C(=O)O)(C)C2OC1CC2)C
4 SMILES CACTVS 3.341 C[C]1([CH]2CC[CH](O2)[C]1(C)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O
6 Canonical SMILES CACTVS 3.341 C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O