Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DSM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
2 InChIKey InChI 1.03 HCYAFALTSJYZDH-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 c1cc3c(cc1)CCc2c(cccc2)N3CCCNC
4 SMILES CACTVS 3.341 CNCCCN1c2ccccc2CCc3ccccc13
5 SMILES OpenEye OEToolkits 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3
6 Canonical SMILES CACTVS 3.341 CNCCCN1c2ccccc2CCc3ccccc13
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3