Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OL1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-16-19(26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2
2 InChIKey InChI 1.03 PUCSKUWLMPSADN-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 n3c(c1oc(nc1)C(O)(O)CCCCCCc2ccccc2)cccc3
4 SMILES CACTVS 3.352 OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3
5 SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O
6 Canonical SMILES CACTVS 3.352 OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3
7 Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O