Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OT4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H19N3/c1-12-9-18(20)21-17-11-15(5-6-16(12)17)14-4-2-3-13(10-14)7-8-19/h2-6,9-11H,7-8,19H2,1H3,(H2,20,21)
2 InChIKey InChI 1.03 KEWLPOCHRHJHLA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 NCCc1cccc(c1)c2cc3c(cc2)c(cc(N)n3)C
4 SMILES CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N
6 Canonical SMILES CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N