Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ML1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
2 InChIKey InChI 1.03 DRLFMBDRBRZALE-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(NCCc2c1cc(OC)ccc1nc2)C
4 SMILES CACTVS 3.370 COc1ccc2[nH]cc(CCNC(C)=O)c2c1
5 SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
6 Canonical SMILES CACTVS 3.370 COc1ccc2[nH]cc(CCNC(C)=O)c2c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC