Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QXV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m1/s1
2 InChIKey InChI 1.03 GSYTVXOARWSQSV-SCSAIBSYSA-N
3 SMILES ACDLabs 12.01 NC(C(N)=O)CCSC
4 SMILES CACTVS 3.385 CSCC[CH](N)C(N)=O
5 SMILES OpenEye OEToolkits 2.0.7 CSCCC(C(=O)N)N
6 Canonical SMILES CACTVS 3.385 CSCC[C@@H](N)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CSCC[C@H](C(=O)N)N