Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C29    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
2 InChIKey InChI 1.03 XWYHWMDBIRZPFG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c2ccc1c(OCCN1C)c2
4 SMILES CACTVS 3.370 CN1CCOc2cc(ccc12)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CN1CCOc2c1ccc(c2)C(=O)O
6 Canonical SMILES CACTVS 3.370 CN1CCOc2cc(ccc12)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCOc2c1ccc(c2)C(=O)O