Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OMJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1
2 InChIKey InChI 1.03 AJUGJYIFDAVOIF-IBGZPJMESA-N
3 SMILES ACDLabs 12.01 O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O
4 SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O
6 Canonical SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)O