Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : X1E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
2 InChIKey InChI 1.03 NGHVIOIJCVXTGV-ALEPSDHESA-N
3 SMILES ACDLabs 10.04 O=C(O)C1N2C(=O)C(N)C2SC1(C)C
4 SMILES CACTVS 3.352 CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O
5 SMILES OpenEye OEToolkits 1.6.1 CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
6 Canonical SMILES CACTVS 3.352 CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.6.1 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C