Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4CS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
2 InChIKey InChI 1.03 WQXNXVUDBPYKBA-YFKPBYRVSA-N
3 SMILES ACDLabs 10.04 O=C(O)C1N=C(NCC1)C
4 SMILES CACTVS 3.341 CC1=N[CH](CCN1)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1=NC(CCN1)C(=O)O
6 Canonical SMILES CACTVS 3.341 CC1=N[C@@H](CCN1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=N[C@@H](CCN1)C(=O)O