Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1PC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
2 InChIKey InChI 1.03 JTJMJGYZQZDUJJ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 c1ccccc1C3(N2CCCCC2)CCCCC3
4 SMILES CACTVS 3.341 C1CCN(CC1)C2(CCCCC2)c3ccccc3
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2(CCCCC2)N3CCCCC3
6 Canonical SMILES CACTVS 3.341 C1CCN(CC1)C2(CCCCC2)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2(CCCCC2)N3CCCCC3