Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 67X    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)/t7-/m1/s1
2 InChIKey InChI 1.03 UVJPSTJAUUZEKC-SSDOTTSWSA-N
3 SMILES ACDLabs 12.01 c12NCC(Cc1cccc2S(=O)(N)=O)C
4 SMILES CACTVS 3.385 C[CH]1CNc2c(C1)cccc2[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 2.0.4 CC1Cc2cccc(c2NC1)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 C[C@H]1CNc2c(C1)cccc2[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H]1Cc2cccc(c2NC1)S(=O)(=O)N