Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BN7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H24N2O3S/c1-9(2)7-19-12(17)6-4-3-5-11-13-10(8-20-11)15-14(18)16-13/h9-11,13H,3-8H2,1-2H3,(H2,15,16,18)/t10-,11-,13-/m0/s1
2 InChIKey InChI 1.03 TYWDFVAUHFABAM-GVXVVHGQSA-N
3 SMILES ACDLabs 12.01 O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2
4 SMILES CACTVS 3.385 CC(C)COC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)COC(=O)CCCCC1C2C(CS1)NC(=O)N2
6 Canonical SMILES CACTVS 3.385 CC(C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2