Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 29E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
2 InChIKey InChI 1.03 ZEUITGRIYCTCEM-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 O(c1cccc2c1cccc2)C(c3sccc3)CCNC
4 SMILES CACTVS 3.385 CNCC[CH](Oc1cccc2ccccc12)c3sccc3
5 SMILES OpenEye OEToolkits 1.7.6 CNCCC(c1cccs1)Oc2cccc3c2cccc3
6 Canonical SMILES CACTVS 3.385 CNCC[C@H](Oc1cccc2ccccc12)c3sccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3