Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8BB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7-
2 InChIKey InChI 1.03 CDTJVPQETGXMJI-YMPIFHGYSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1CCC(C(=O)NC(=C\S)\N)CC1
4 SMILES CACTVS 3.370 NC(NC(=O)[CH]1CC[CH](CC1)C(O)=O)=CS
5 SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1C(=O)NC(=CS)N)C(=O)O
6 Canonical SMILES CACTVS 3.370 N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O