Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OHV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19)
2 InChIKey InChI 1.03 NIZFBMMWDHTIBI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2
4 SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO
6 Canonical SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO