Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9NV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H22N2O4S/c1-4-7-14(17(20)21)18-24(22,23)16-11-6-8-12-13(16)9-5-10-15(12)19(2)3/h5-6,8-11,14,18H,4,7H2,1-3H3,(H,20,21)/t14-/m0/s1
2 InChIKey InChI 1.03 XRCZZVVWVGSUGJ-AWEZNQCLSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCC
4 SMILES CACTVS 3.352 CCC[CH](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O
5 SMILES OpenEye OEToolkits 1.6.1 CCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
6 Canonical SMILES CACTVS 3.352 CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.6.1 CCC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C