Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3LW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2/p+1/t10-,11+,12-,15-
2 InChIKey InChI 1.03 IEDXEJPASCHMKZ-WUQLGEGHSA-O
3 SMILES ACDLabs 12.01 Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4
4 SMILES CACTVS 3.385 Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br
6 Canonical SMILES CACTVS 3.385 Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br