Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 11Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H21NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1
2 InChIKey InChI 1.03 XRYRJXQJSTWFDB-NSHDSACASA-N
3 SMILES ACDLabs 12.01 O=C(O)C2N(CC1CCCCC1)CCC2
4 SMILES CACTVS 3.370 OC(=O)[CH]1CCCN1CC2CCCCC2
5 SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)CN2CCCC2C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1CCCN1CC2CCCCC2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)CN2CCC[C@H]2C(=O)O