Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BB9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-
2 InChIKey InChI 1.03 SJJZZRKMMDXVIJ-UPHRSURJSA-N
3 SMILES ACDLabs 10.04 O=C(O)/C(N)=C/S
4 SMILES CACTVS 3.352 NC(=CS)C(O)=O
5 SMILES OpenEye OEToolkits 1.6.1 C(=C(C(=O)O)N)S
6 Canonical SMILES CACTVS 3.352 N\C(=C/S)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.6.1 C(=C(\C(=O)O)/N)/S