Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NIU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
2 InChIKey InChI 1.03 YKJXQZGJGDTEOC-AWEZNQCLSA-N
3 SMILES ACDLabs 10.04 O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3
4 SMILES CACTVS 3.341 CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O
5 SMILES OpenEye OEToolkits 1.5.0 CCC(c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O
6 Canonical SMILES CACTVS 3.341 CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O