Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 29T    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27)
2 InChIKey InChI 1.03 UUVBMMWJHPNLHN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#Cc4cc3n(cccc3Oc2ccccc2OCCN1C=CC(=O)NC1=O)c4
4 SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N
6 Canonical SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N